Molecule card · MolClass #32963
24820823
24820823: 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
- 24820823Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32963
- InChIKey
- FZBHGQAHNSPNBI-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Cc1ccccc1C(=O)N3(OCc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C16H12ClNO3/c17-13-7-5-11(6-8-13)10-21-18-15(19)9-12-3-1-2-4-14(12)16(18)20/h1-8H,9-10H2
- Stored Murcko scaffold
- O(N1[CH]c2ccccc2C[CH]1)Cc3ccccc3
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.
- 24821088#47406
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.725 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.187
- 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 · 24820823