Molecule card · MolClass #10252
2998355
2998355: 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
- 2998355HSP90 PPI Inhibition · compound_name3713285Mitochondrial Fusion · compound_name
- MolClass ID
- 10252
- InChIKey
- USTQBQSRAQTWIR-UHFFFAOYSA-N
- Canonical SMILES
- Oc2c(ccc1cccnc12)C(Nc4nc3ccccc3s4)c5ccco5
- Standard InChI
- InChI=1S/C21H15N3O2S/c25-20-14(10-9-13-5-3-11-22-18(13)20)19(16-7-4-12-26-16)24-21-23-15-6-1-2-8-17(15)27-21/h1-12,19,25H,(H,23,24)
- Stored Murcko scaffold
- n1cccc2ccc(cc12)C(Nc3nc4ccccc4s3)c5occc5
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.256
- 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 · 2998355
Mitochondrial Fusion
Dataset #19 · 3713285