Molecule card · MolClass #10543
1253064
1253064: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 1253064HSP90 PPI Inhibition · compound_name4256783Mitochondrial Fusion · compound_name
- MolClass ID
- 10543
- InChIKey
- TWXLIYYAFZPYAA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1n2nnnc2SCc3cc4OCOc4(cc3Br)
- Standard InChI
- InChI=1S/C16H13BrN4O3S/c1-22-13-5-3-2-4-12(13)21-16(18-19-20-21)25-8-10-6-14-15(7-11(10)17)24-9-23-14/h2-7H,8-9H2,1H3
- Stored Murcko scaffold
- n1nc(SCc2ccc3OCOc3c2)n(n1)-c4ccccc4
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
- 3
- 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
- 96.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.175
- 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.
HSP90 PPI Inhibition
Dataset #9 · 1253064
Mitochondrial Fusion
Dataset #19 · 4256783