Molecule card · MolClass #34105
49735517
49735517: 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
- 49735517Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34105
- InChIKey
- NYMRHDHZKCSACM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)N(C)C(=O)c4cc3CS(=O)(=O)c2cc(ccc2c3s4)Cl
- Standard InChI
- InChI=1S/C21H18ClNO5S2/c1-23(16-7-5-14(27-2)10-17(16)28-3)21(24)18-8-12-11-30(25,26)19-9-13(22)4-6-15(19)20(12)29-18/h4-10H,11H2,1-3H3
- Stored Murcko scaffold
- [N]([CH]c1sc2-c3ccccc3SCc2c1)c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.957 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.605
- 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 · 49735517