Molecule card · MolClass #15368
1602353
1602353: 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
- 15368
- InChIKey
- XKSOYKPFJWARLP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cccc(c1)Br)c3nccn3(C2CCCCN2)
- Standard InChI
- InChI=1S/C15H10BrN3O/c16-12-5-3-4-11(10-12)14(20)15-18-8-9-19(15)13-6-1-2-7-17-13/h1-10H
- Stored Murcko scaffold
- n1ccccc1-n2ccnc2[CH]c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.13
- 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 · 1602353