Molecule card · MolClass #31179
4243550
4243550: 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
- 4243550Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31179
- InChIKey
- OFSWUTIZRAMAAP-UHFFFAOYSA-N
- Canonical SMILES
- CCCCS(=O)(=O)N2CN(C1NC(=O)NC12)S(=O)(=O)CCCC
- Standard InChI
- InChI=1S/C12H24N4O5S2/c1-3-5-7-22(18,19)15-9-16(23(20,21)8-6-4-2)11-10(15)13-12(17)14-11/h10-11H,3-9H2,1-2H3,(H2,13,14,17)
- Stored Murcko scaffold
- [CH]1NC2NCNC2N1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.595
- 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 · 4243550