Molecule card · MolClass #150643

CC(=O)OC(CC=C)C1C(N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C(=O)c2cccc3ccccc32)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc2ccccc2c1

CC(=O)OC(CC=C)C1C(N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C(=O)c2cccc3ccccc32)c2cc(OCC…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 150643
InChIKey: HJHIFTLZPXHARB-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)CC=2C=CC=3C=CC=CC3C2)C4=CC=C(OCCCO)C=C4C1N(C(=O)C5=CC=CC=6C=CC=CC65)CC=7OC(=CC7)C=8C=CC=C(C8)C(F)(F)F)C
Standard InChI: InChI=1S/C52H45F3N2O7/c1-3-11-47(63-33(2)59)50-49(44-31-40(62-27-10-26-58)22-24-45(44)57(50)48(60)29-34-20-21-35-12-4-5-14-37(35)28-34)56(51(61)43-19-9-15-36-13-6-7-18-42(36)43)32-41-23-25-46(64-41)38-16-8-17-39(30-38)52(53,54)55/h3-9,12-25,28,30-31,47,49-50,58H,1,10-11,26-27,29,32H2,2H3
Stored Murcko scaffold: o1c(ccc1CN([CH]c2cccc3ccccc32)C4c5ccccc5N([CH]Cc6ccc7ccccc7c6)C4)-c8ccccc8

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-25
Rotatable bonds: 19; CDK 2.12 · 2026-09-25
Topological polar surface area: 109.52 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 866.92 g/mol; CDK 2.12 · 2026-09-25
XLogP: 10.567; CDK 2.12 · 2026-09-25

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 55.8%
Applicability domain: In domain
Scaffold similarity: 59.5%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 55.9%
Applicability domain: In domain
Scaffold similarity: 57.8%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 63.1%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.8%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.0%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 36.0%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 52.0%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 55.3%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-09-25

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-09-25

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 97.4%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-09-25

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Proliferation

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.