Molecule card · MolClass #30271
26669933
26669933: 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
- 26669933Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30271
- InChIKey
- MSXIHHSHRIPLMZ-LCYFTJDESA-N
- Canonical SMILES
- Cc4ccsc4(C=C3CN(C)Cc2c3(nc1ccccc1c2(C(=O)O)))
- Standard InChI
- InChI=1S/C20H18N2O2S/c1-12-7-8-25-17(12)9-13-10-22(2)11-15-18(20(23)24)14-5-3-4-6-16(14)21-19(13)15/h3-9H,10-11H2,1-2H3,(H,23,24)/b13-9-
- Stored Murcko scaffold
- n1c2ccccc2cc3c1C(=Cc4sccc4)CNC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.678
- 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 · 26669933