Molecule card · MolClass #32929
24792564
24792564: 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
- 24792564Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32929
- InChIKey
- VZXVOBLGRSMRPJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)COc1ccc(cc1)C3Nc4c(ccc(C(=O)O)c4(C2C=CCC23))Cl
- Standard InChI
- InChI=1S/C22H20ClNO5/c1-28-18(25)11-29-13-7-5-12(6-8-13)20-15-4-2-3-14(15)19-16(22(26)27)9-10-17(23)21(19)24-20/h2-3,5-10,14-15,20,24H,4,11H2,1H3,(H,26,27)
- Stored Murcko scaffold
- c1ccc(cc1)C2Nc3ccccc3C4C=CCC42
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.852 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.164
- 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 · 24792564