Molecule card · MolClass #10928
661203
661203: 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
- 661203HSP90 PPI Inhibition · compound_name859900Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 10928
- InChIKey
- JCYACCBTORWINZ-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCc3cccc4Oc1cc(C#N)c(C#N)cc1N2c34
- Standard InChI
- InChI=1S/C18H13N3O/c1-11-5-6-12-3-2-4-16-18(12)21(11)15-7-13(9-19)14(10-20)8-17(15)22-16/h2-4,7-8,11H,5-6H2,1H3
- Stored Murcko scaffold
- O1c2ccccc2N3c4c1cccc4CCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.486
- 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 · 661203
Antifungal Pump Inhibitors
Dataset #18 · 859900