Molecule card · MolClass #15516
1985747
1985747: 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
- 15516
- InChIKey
- BSNNZVXOFKPFNO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1Cl)C(=O)n2cnnc2(N)
- Standard InChI
- InChI=1S/C10H9ClN4O/c1-6-2-3-7(4-8(6)11)9(16)15-5-13-14-10(15)12/h2-5H,1H3,(H2,12,14)
- Stored Murcko scaffold
- n1ncn(c1)[CH]c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.658 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.214
- 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 · 1985747