Molecule card · MolClass #34801
22415153
22415153: 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
- 22415153Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34801
- InChIKey
- XZWBAVLTHQCAIQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1onc(c1C(=O)NC(NC2CCS(=O)(=O)C2)=S)c3c(F)cccc3Cl
- Standard InChI
- InChI=1S/C16H15ClFN3O4S2/c1-8-12(14(21-25-8)13-10(17)3-2-4-11(13)18)15(22)20-16(26)19-9-5-6-27(23,24)7-9/h2-4,9H,5-7H2,1H3,(H2,19,20,22,26)
- Stored Murcko scaffold
- n1occ([CH]N[CH]NC2CSCC2)c1-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.892 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.331
- 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 · 22415153