Molecule card · MolClass #34929
22402030
22402030: 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
- 22402030Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34929
- InChIKey
- JODAUPGXICTAPE-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)CCC2CCCCC2)N3CCOCC3
- Standard InChI
- InChI=1S/C23H37N3O4S/c1-3-26(4-2)31(28,29)20-11-12-22(25-14-16-30-17-15-25)21(18-20)24-23(27)13-10-19-8-6-5-7-9-19/h11-12,18-19H,3-10,13-17H2,1-2H3,(H,24,27)
- Stored Murcko scaffold
- O1CCN(c2ccccc2N[CH]CCC3CCCCC3)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.625 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.405
- 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 · 22402030