Molecule card · MolClass #32687
857848
857848: 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
- 857848Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32687
- InChIKey
- MWKOSNVZZWNYQE-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(C)(Cc6c(CO1)sc3c6(C(=O)N(C)c2nnc(n23)SCc4ccc5OCOc5(c4)))
- Standard InChI
- InChI=1S/C22H22N4O4S2/c1-4-22(2)8-13-16(9-30-22)32-19-17(13)18(27)25(3)20-23-24-21(26(19)20)31-10-12-5-6-14-15(7-12)29-11-28-14/h5-7H,4,8-11H2,1-3H3
- Stored Murcko scaffold
- n1nc(SCc2ccc3OCOc3c2)n4c1ncc5c4sc6c5CCOC6
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
- 5
- 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
- 132.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.567 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.028
- 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 · 857848