Molecule card · MolClass #10444
2107577
2107577: 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
- 2107577HSP90 PPI Inhibition · compound_name3716441Mitochondrial Fusion · compound_name
- MolClass ID
- 10444
- InChIKey
- VWKRHGLWXCBWCU-UHFFFAOYSA-N
- Canonical SMILES
- Cc4noc(C)c4(COC(=O)c3cc2c1ccccc1n(C)c2s3)
- Standard InChI
- InChI=1S/C18H16N2O3S/c1-10-14(11(2)23-19-10)9-22-18(21)16-8-13-12-6-4-5-7-15(12)20(3)17(13)24-16/h4-8H,9H2,1-3H3
- Stored Murcko scaffold
- n1occ(c1)CO[CH]c2sc3[nH]c4ccccc4c3c2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.547
- 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 · 2107577
Mitochondrial Fusion
Dataset #19 · 3716441