Molecule card · MolClass #31064
26659820
26659820: 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
- 26659820Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31064
- InChIKey
- VIIOHTZMFZJVDT-UHFFFAOYSA-N
- Canonical SMILES
- CCCC[N+]12(CCC(CC1)C(C2)C(O)(c3ccccc3)c4ccccc4)
- Standard InChI
- InChI=1S/C24H32NO/c1-2-3-16-25-17-14-20(15-18-25)23(19-25)24(26,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,20,23,26H,2-3,14-19H2,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)C3C[NH+]4CCC3CC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.649
- 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 · 26659820