Molecule card · MolClass #32162
47194715
47194715: 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
- 47194715Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32162
- InChIKey
- REVHAZQWZXMKQE-UHFFFAOYSA-N
- Canonical SMILES
- Fc2ccc3C(Cc1cc(ccc1Sc3(c2))Cl)N5CCN(CCC4OCCO4)CC5
- Standard InChI
- InChI=1S/C23H26ClFN2O2S/c24-17-1-4-21-16(13-17)14-20(19-3-2-18(25)15-22(19)30-21)27-9-7-26(8-10-27)6-5-23-28-11-12-29-23/h1-4,13,15,20,23H,5-12,14H2
- Stored Murcko scaffold
- O1CCOC1CCN2CCN(CC2)C3c4ccccc4Sc5ccccc5C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.983 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.285
- 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 · 47194715