Molecule card · MolClass #29528
85146388
85146388: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 85146388Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29528
- InChIKey
- PUYKJJMEWIVPNM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C#Cc5c2cc(CO)ccc2n(c3ccccc3)c5(c4ccccc4)
- Standard InChI
- InChI=1S/C30H23NO2/c1-33-26-16-12-22(13-17-26)14-18-27-28-20-23(21-32)15-19-29(28)31(25-10-6-3-7-11-25)30(27)24-8-4-2-5-9-24/h2-13,15-17,19-20,32H,21H2,1H3
- Stored Murcko scaffold
- C(#Cc1c2ccccc2n(-c3ccccc3)c1-c4ccccc4)c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.62
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 85146388