Molecule card · MolClass #24428
5311-0132
5311-0132: 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
- Imported compound names
- 5311-0132Compound aggregation · compound_name
- MolClass ID
- 24428
- InChIKey
- HRMBLFNBKLEZKA-RVDMUPIBSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C=C3C(=O)Nc2ccccc23
- Standard InChI
- InChI=1S/C17H15NO2/c1-2-20-13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)19/h3-11H,2H2,1H3,(H,18,19)/b15-11+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]Nc3ccccc23
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.439
- 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.
Compound aggregation
Dataset #16 · 5311-0132