Molecule card · MolClass #34733
26665765
26665765: 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
- 26665765Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34733
- InChIKey
- AMKYWMQFCWYGEM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(cc2(NC(NC(=O)c1ccccc1)=S))NC(NC(=O)c3ccccc3)=S
- Standard InChI
- InChI=1S/C23H20N4O2S2/c1-15-12-13-18(24-22(30)26-20(28)16-8-4-2-5-9-16)14-19(15)25-23(31)27-21(29)17-10-6-3-7-11-17/h2-14H,1H3,(H2,24,26,28,30)(H2,25,27,29,31)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N[CH]Nc2cccc(c2)N[CH]N[CH]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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.564 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.094
- 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 · 26665765