Molecule card · MolClass #9907
5310291
5310291: 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
- 5310291HSP90 PPI Inhibition · compound_name7970722Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 9907
- InChIKey
- WWDZKVZVVQVRAS-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4ccc(CSc2ccc3nnc(c1ccccn1)n3(n2))o4
- Standard InChI
- InChI=1S/C17H13N5O3S/c1-24-17(23)13-6-5-11(25-13)10-26-15-8-7-14-19-20-16(22(14)21-15)12-4-2-3-9-18-12/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1nc(-c2ncccc2)n3nc(SCc4occc4)ccc13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.654
- 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 · 5310291
Antifungal Pump Inhibitors
Dataset #18 · 7970722