Molecule card · MolClass #15114
1929781
1929781: 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
- 15114
- InChIKey
- MMHVSCSQIIIBCK-GIJQJNRQSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC2NC3CCC(C)CN3(C(=O)C2(C=NO))
- Standard InChI
- InChI=1S/C17H16N4O2/c1-11-3-6-13(7-4-11)19-16-14(9-18-23)17(22)21-10-12(2)5-8-15(21)20-16/h3-10,19,23H,1-2H3/b18-9+
- Stored Murcko scaffold
- N=1C(=C[CH]N2C=CC=CC12)Nc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.762
- 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 · 1929781