Molecule card · MolClass #3311
1030-27-9
1030-27-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3311
- InChIKey
- PDKPRWFMRVBCOB-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c2ccc(C=CC(=O)c1ccccc1)cc2
- Standard InChI
- InChI=1S/C17H17NO/c1-18(2)16-11-8-14(9-12-16)10-13-17(19)15-6-4-3-5-7-15/h3-13H,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]c2ccccc2
Registry normalization: MIGRATED_RAW. 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.
- LOPAC 01272#1166
- LOPAC 01273#1175
- 102059-18-7#3389
- 94-41-7#3915
- 1608-51-1#4734
- 1774-66-9#5305
- 20426-12-4#6375
- 959-33-1#6963
- 7473-93-0#7770
- 1918765#13244
- 22410529#34848
- 24827237#49056
- 17387029#51235
- Oc1ccccc1C=CC(=O)c1ccccc1#152050
- COc1cccc(C=CC(=O)c2ccc(OC)c(OC)c2)c1#152192
- COc1ccc(C=CC(=O)c2ccccc2O)cc1#152699
- CN(C)c1ccc(C=CC(=O)c2ccccc2O)cc1#152709
- Cc1ccc(cc1)C=CC(=O)c1ccc(O)cc1#152783
- COc1ccc(C=CC(=O)c2ccc(O)cc2)c(OC)c1#152814
- COc1ccccc1C=CC(=O)c1ccc(O)cc1#152830
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.057
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 1030-27-9