Molecule card · MolClass #31136
7970077
7970077: 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
- 7970077Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31136
- InChIKey
- OVHNGSHHLLQGHU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3c(O)c4nc2ccccc2c4(nc3SCC(N)=O)
- Standard InChI
- InChI=1S/C19H16N4O2S/c1-11-6-8-12(9-7-11)23-18(25)17-16(22-19(23)26-10-15(20)24)13-4-2-3-5-14(13)21-17/h2-9,25H,10H2,1H3,(H2,20,24)
- Stored Murcko scaffold
- n1cn(cc-2nc3ccccc3c12)-c4ccccc4
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.
- 4240599#48437
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.166
- 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 · 7970077