Molecule card · MolClass #10085
3237371
3237371: 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
- 3237371HSP90 PPI Inhibition · compound_name4242526Mitochondrial Fusion · compound_name
- MolClass ID
- 10085
- InChIKey
- BWQWUWOYVDXHPK-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(Nc3c1c2CCCc2s3)c4ccccn4
- Standard InChI
- InChI=1S/C14H13N3OS/c18-13-11-8-4-3-6-10(8)19-14(11)17-12(16-13)9-5-1-2-7-15-9/h1-2,5,7,12,17H,3-4,6H2,(H,16,18)
- Stored Murcko scaffold
- n1ccccc1C2N[CH]c3c(sc4c3CCC4)N2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.15
- 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 · 3237371
Mitochondrial Fusion
Dataset #19 · 4242526