Molecule card · MolClass #24399
4171-0235
4171-0235: 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
- 4171-0235Compound aggregation · compound_name
- MolClass ID
- 24399
- InChIKey
- FLCWIQKXWDLTAQ-LICLKQGHSA-N
- Canonical SMILES
- CC3=NOC(=O)C3(=Cc1ccc(cc1)OCc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C18H14ClNO3/c1-12-17(18(21)23-20-12)10-13-4-8-16(9-5-13)22-11-14-2-6-15(19)7-3-14/h2-10H,11H2,1H3/b17-10+
- Stored Murcko scaffold
- N=1O[CH]C(C1)=Cc2ccc(OCc3ccccc3)cc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 47.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.762 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.739
- 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 · 4171-0235