Molecule card · MolClass #33209
24780706
24780706: 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
- 24780706Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33209
- InChIKey
- ZYUVFIVPSIFNJP-UHFFFAOYSA-N
- Canonical SMILES
- CC2=NN(C(=O)C2(N=Nc1ccccc1))c3nc(cs3)c4ccccc4
- Standard InChI
- InChI=1S/C19H15N5OS/c1-13-17(22-21-15-10-6-3-7-11-15)18(25)24(23-13)19-20-16(12-26-19)14-8-4-2-5-9-14/h2-12,17H,1H3
- Stored Murcko scaffold
- N(=NC1C=NN([CH]1)c2nc(cs2)-c3ccccc3)c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.403
- 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 · 24780706