Molecule card · MolClass #30068
24824556
24824556: 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
- 24824556Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30068
- InChIKey
- HOEJHPUCBMCGMN-FLIBITNWSA-N
- Canonical SMILES
- N=C(N)NC3=NC(=O)C(=Cc1ccccc1n2cccn2)S3
- Standard InChI
- InChI=1S/C14H12N6OS/c15-13(16)19-14-18-12(21)11(22-14)8-9-4-1-2-5-10(9)20-7-3-6-17-20/h1-8H,(H4,15,16,18,19,21)/b11-8-
- Stored Murcko scaffold
- N1=CSC([CH]1)=Cc2ccccc2-n3nccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.034
- 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 · 24824556