Molecule card · MolClass #15655
1971303
1971303: 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
- 15655
- InChIKey
- JVJKQFMIRXQVLM-UHFFFAOYSA-N
- Canonical SMILES
- NNc2nc1ccc(cc1c(n2)c3ccccc3Cl)Br
- Standard InChI
- InChI=1S/C14H10BrClN4/c15-8-5-6-12-10(7-8)13(19-14(18-12)20-17)9-3-1-2-4-11(9)16/h1-7H,17H2,(H,18,19,20)
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.613 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.176
- 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 · 1971303