Molecule card · MolClass #35538
24836234
24836234: 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
- 24836234Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35538
- InChIKey
- IBNXPUVVPYOONO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC(c1cccs1)N2CCOCC2)c3ccc(c(c3)S(=O)(=O)N4CCOCC4)Cl
- Standard InChI
- InChI=1S/C21H26ClN3O5S2/c22-17-4-3-16(14-20(17)32(27,28)25-7-11-30-12-8-25)21(26)23-15-18(19-2-1-13-31-19)24-5-9-29-10-6-24/h1-4,13-14,18H,5-12,15H2,(H,23,26)
- Stored Murcko scaffold
- O1CCN(Sc2cccc([CH]NCC(c3sccc3)N4CCOCC4)c2)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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 500.034 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.065
- 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 · 24836234