Molecule card · MolClass #16313
1981420
1981420: 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
- 16313
- InChIKey
- KVTWRQHGSSGWPV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2NC(CCc2(c1))C3=C(O)c4ccccc4(C3(=O))
- Standard InChI
- InChI=1S/C19H13NO2/c1-11-6-8-15-12(10-11)7-9-16(20-15)17-18(21)13-4-2-3-5-14(13)19(17)22/h2-10,21H,1H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1C3=Cc4ccccc4[CH]3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.965
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1981420