Molecule card · MolClass #17668
2069600
2069600: 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
- 17668
- InChIKey
- AISVVMYLTSJLDV-YBFXNURJSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C=Nc2ccc(cc2)N3N=C(C)CC3(=O)
- Standard InChI
- InChI=1S/C18H17N3O3/c1-12-9-18(23)21(20-12)15-6-4-14(5-7-15)19-11-13-3-8-16(22)17(10-13)24-2/h3-8,10-11,22H,9H2,1-2H3/b19-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2ccc(cc2)N3N=CC[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
- 5
- 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
- 74.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.405
- 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 · 2069600