Molecule card · MolClass #32354
24787663
24787663: 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
- 24787663Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32354
- InChIKey
- HMORPDDUXGCBPB-UHFFFAOYSA-N
- Canonical SMILES
- CSC3=Nc2c(cnn2(c1ccccc1))C(=O)N3(N)
- Standard InChI
- InChI=1S/C12H11N5OS/c1-19-12-15-10-9(11(18)16(12)13)7-14-17(10)8-5-3-2-4-6-8/h2-7H,13H2,1H3
- Stored Murcko scaffold
- n1cnc2c(c1)cnn2-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 101.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.603
- 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 · 24787663