Molecule card · MolClass #26239
865693
865693: 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
- 865693Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26239
- InChIKey
- CNZMAAGKRYLVED-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc5c(c1)ncn5(Cc4nnc3n4(nc(c2ccncc2)s3))
- Standard InChI
- InChI=1S/C16H11N7S/c1-2-4-13-12(3-1)18-10-22(13)9-14-19-20-16-23(14)21-15(24-16)11-5-7-17-8-6-11/h1-8,10H,9H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)-c3ccncc3)Cn4cnc5ccccc54
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.182
- 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 · 865693