Molecule card · MolClass #17149
1926525
1926525: 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
- 17149
- InChIKey
- XOMVWKLYTOPTJY-MDZDMXLPSA-N
- Canonical SMILES
- Cc3ccc(C=CC(=O)Nc2cccc1CCCNc12)o3
- Standard InChI
- InChI=1S/C17H14N2O2/c1-12-7-8-14(21-12)9-10-16(20)19-15-6-2-4-13-5-3-11-18-17(13)15/h2-11H,1H3,(H,19,20)/b10-9+
- Stored Murcko scaffold
- n1cccc2cccc(N[CH]C=Cc3occc3)c12
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.632
- 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 · 1926525