Molecule card · MolClass #17220
1985818
1985818: 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
- 17220
- InChIKey
- FMBIQRHDCJYRLS-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)c1cn(cc1N(C)C2(=O))c3ccccc3
- Standard InChI
- InChI=1S/C14H13N3O2/c1-15-12-9-17(10-6-4-3-5-7-10)8-11(12)13(18)16(2)14(15)19/h3-9H,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)-n2cc3[CH]N[CH]Nc3c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.512
- 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 · 1985818