Molecule card · MolClass #15729
1260710
1260710: 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
- 15729
- InChIKey
- KPAMTPSYLLWTOP-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)Cn3c1ccccc1c2Nc4ccccc4(Nc23)
- Standard InChI
- InChI=1S/C16H13N5O/c17-20-14(22)9-21-13-8-4-1-5-10(13)15-16(21)19-12-7-3-2-6-11(12)18-15/h1-8H,9,17H2,(H,20,22)
- Stored Murcko scaffold
- n1c2ccccc2nc3c1[nH]c4ccccc34
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
- 3
- 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
- 85.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.069
- 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 · 1260710