Molecule card · MolClass #150655

CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)c2cccc3ccccc32)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)c2cccc3ccccc32)c2cc(OCCCO)ccc2N1C(=O…: 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: 150655
InChIKey: SNMGIZAQHMGCRR-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)C=2N=C3C=CC=CC3=CC2)C4=CC=C(OCCCO)C=C4C1N(C(=O)C5=CC=CC=6C=CC=CC65)CC7=CC=CC=8C=CC=CC87)C
Standard InChI: InChI=1S/C49H43N3O6/c1-3-13-45(58-32(2)54)47-46(41-30-37(57-29-12-28-53)25-27-44(41)52(47)49(56)43-26-24-35-16-6-9-23-42(35)50-43)51(31-36-19-10-17-33-14-4-7-20-38(33)36)48(55)40-22-11-18-34-15-5-8-21-39(34)40/h3-11,14-27,30,45-47,53H,1,12-13,28-29,31H2,2H3
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N([CH]c5cccc6ccccc65)Cc7cccc8ccccc87)C3

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: 8; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-25
Rotatable bonds: 16; CDK 2.12 · 2026-09-25
Topological polar surface area: 109.27 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 769.884 g/mol; CDK 2.12 · 2026-09-25
XLogP: 9.372; 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: 57.1%
Applicability domain: In domain
Scaffold similarity: 55.8%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.6%
Applicability domain: In domain
Scaffold similarity: 55.0%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 62.7%
Applicability domain: Outside domain
Scaffold similarity: 46.8%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 52.5%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 54.6%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.8%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 56.7%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

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: 41.5%

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: 77.8%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 53.3%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.