Molecule card · MolClass #12974
1917303
1917303: 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
- 12974
- InChIKey
- CHQFBNZABDJGJZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)c3c(N)c(C(=O)ONc1ccc(cc1)Br)sc3(n2)
- Standard InChI
- InChI=1S/C16H14BrN3O2S/c1-8-7-9(2)19-15-12(8)13(18)14(23-15)16(21)22-20-11-5-3-10(17)4-6-11/h3-7,20H,18H2,1-2H3
- Stored Murcko scaffold
- n1cccc2cc(sc12)[CH]ONc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.732
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1917303