Molecule card · MolClass #15341
1178160
1178160: 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
- 15341
- InChIKey
- ZCNIGLWVLRHSEH-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Nc2ccc(cc2(N1))NC(=O)C3CCCNC3
- Standard InChI
- InChI=1S/C13H8N4O2/c18-12(8-2-1-5-14-7-8)15-9-3-4-10-11(6-9)17-13(19)16-10/h1-7H,(H,15,18)
- Stored Murcko scaffold
- n1cccc(c1)[CH]Nc2ccc3=N[CH]N=c3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.207
- 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 · 1178160