Molecule card · MolClass #18302
1942403
1942403: 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
- 18302
- InChIKey
- PCOVPHVJYCZHSF-UHFFFAOYSA-N
- Canonical SMILES
- CCCCSc1nnc(o1)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C12H13BrN2OS/c1-2-3-8-17-12-15-14-11(16-12)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
- Stored Murcko scaffold
- n1nc(oc1)-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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.813
- 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 · 1942403