Molecule card · MolClass #14823
2062978
2062978: 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
- 14823
- InChIKey
- KMHUMANCMQMBKG-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(cc(c1)Br)Oc3ncnc2c3(ccs2)
- Standard InChI
- InChI=1S/C12H7BrN2OS/c13-8-2-1-3-9(6-8)16-11-10-4-5-17-12(10)15-7-14-11/h1-7H
- Stored Murcko scaffold
- n1cnc2sccc2c1Oc3ccccc3
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.
- 24825953#31580
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.295
- 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 · 2062978