Molecule card · MolClass #150633

CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)c1…: 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: 150633
InChIKey: LAZLPFOZRJFMQW-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=C(C=C5)C)CC6=CC=CC=7C=CC=CC76)C
Standard InChI: InChI=1S/C46H43N3O6/c1-4-11-42(55-31(3)51)44-43(48(45(52)34-20-18-30(2)19-21-34)29-35-15-9-14-32-12-5-7-16-37(32)35)38-28-36(54-27-10-26-50)23-25-41(38)49(44)46(53)40-24-22-33-13-6-8-17-39(33)47-40/h4-9,12-25,28,42-44,50H,1,10-11,26-27,29H2,2-3H3
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N([CH]c5ccccc5)Cc6cccc7ccccc76)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: 733.852 g/mol; CDK 2.12 · 2026-09-25
XLogP: 8.543; 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: 64.4%
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: 91.4%
Applicability domain: In domain
Scaffold similarity: 55.0%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 66.1%
Applicability domain: Outside domain
Scaffold similarity: 46.8%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 62.2%
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: 87.0%
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: 54.0%
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

none

Model confidence: 57.5%
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: 77.6%
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: 56.2%
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.