Molecule card · MolClass #32703
864799
864799: 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
- 864799Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32703
- InChIKey
- ZEVUGHNZWGAZNP-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc5c(c1)nnn5(Cc4nnc3n4(nc(c2cccnc2)s3))
- Standard InChI
- InChI=1S/C15H10N8S/c1-2-6-12-11(5-1)17-21-22(12)9-13-18-19-15-23(13)20-14(24-15)10-4-3-7-16-8-10/h1-8H,9H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)-c3cnccc3)Cn4nnc5ccccc54
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.565
- 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 · 864799