Molecule card · MolClass #34505
26728372
26728372: 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
- 26728372Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34505
- InChIKey
- CULWOYJEYAODRV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nn1C(C)(C)C)C(=O)NNS(=O)(=O)c2ccc(cc2)C(C)(C)C
- Standard InChI
- InChI=1S/C19H28N4O3S/c1-13-12-16(21-23(13)19(5,6)7)17(24)20-22-27(25,26)15-10-8-14(9-11-15)18(2,3)4/h8-12,22H,1-7H3,(H,20,24)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]NNSc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.696
- 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 · 26728372