Molecule card · MolClass #26834
14726817
14726817: 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
- 14726817Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26834
- InChIKey
- KKRVJOACZZQXLN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccsc1C3C(C(N)=O)=C(C)Nc2nnnn23
- Standard InChI
- InChI=1S/C11H12N6OS/c1-5-3-4-19-9(5)8-7(10(12)18)6(2)13-11-14-15-16-17(8)11/h3-4,8H,1-2H3,(H2,12,18)(H,13,14,16)
- Stored Murcko scaffold
- n1nc2NC=CC(c3sccc3)n2n1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.521
- 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 · 14726817