Molecule card · MolClass #33942
56324420
56324420: 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
- 56324420Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33942
- InChIKey
- ONFAVXXIUYCHSF-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(c3csc(NC(=O)C1CSC2(C)(CCC(=O)N12))n3)c(c4)OC
- Standard InChI
- InChI=1S/C19H21N3O4S2/c1-19-7-6-16(23)22(19)14(10-28-19)17(24)21-18-20-13(9-27-18)12-5-4-11(25-2)8-15(12)26-3/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,20,21,24)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]C3N4[CH]CCC4SC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.194
- 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 · 56324420