Molecule card · MolClass #32590
85146464
85146464: 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
- 85146464Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32590
- InChIKey
- CMSAFZCCZAPNEN-UHFFFAOYSA-N
- Canonical SMILES
- CCOP(=O)(OCC)c2ccc3C=Cc1ccccc1C(=O)c3(c2)
- Standard InChI
- InChI=1S/C19H19O4P/c1-3-22-24(21,23-4-2)16-12-11-15-10-9-14-7-5-6-8-17(14)19(20)18(15)13-16/h5-13H,3-4H2,1-2H3
- Stored Murcko scaffold
- c1ccc2[CH]c3ccccc3C=Cc2c1
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.
- LOPAC 00773#257
- Norcyclobenzaprine#1700
- Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc21#153910
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.251
- 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 · 85146464