Molecule card · MolClass #26295
7974994
7974994: 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
- 7974994Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26295
- InChIKey
- UPPITRYJLJHVDA-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nn(c1ccccc1)c3c4(cc(C(=O)n2cccn2)s3)
- Standard InChI
- InChI=1S/C16H12N4OS/c1-11-13-10-14(15(21)19-9-5-8-17-19)22-16(13)20(18-11)12-6-3-2-4-7-12/h2-10H,1H3
- Stored Murcko scaffold
- n1cccn1[CH]c2sc3c(cnn3-c4ccccc4)c2
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
- 3
- 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
- 80.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.726
- 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 · 7974994