Molecule card · MolClass #32724
24822121
24822121: 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
- 24822121Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32724
- InChIKey
- SQUNYHWOVHZADC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)NNC(=O)c2c(ccs2)n3cccc3
- Standard InChI
- InChI=1S/C17H16N4O2S/c1-12-4-6-13(7-5-12)18-17(23)20-19-16(22)15-14(8-11-24-15)21-9-2-3-10-21/h2-11H,1H3,(H,19,22)(H2,18,20,23)
- Stored Murcko scaffold
- s1ccc(c1[CH]NN[CH]Nc2ccccc2)-n3cccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.002
- 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 · 24822121