Molecule card · MolClass #30538
7967558
7967558: 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
- 7967558Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30538
- InChIKey
- IVJNUICJTQTYQS-UHFFFAOYSA-N
- Canonical SMILES
- Nc3nnc(N2CCc1ccccc12)s3
- Standard InChI
- InChI=1S/C10H10N4S/c11-9-12-13-10(15-9)14-6-5-7-3-1-2-4-8(7)14/h1-4H,5-6H2,(H2,11,12)
- Stored Murcko scaffold
- n1nc(sc1)N2c3ccccc3CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.597
- 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 · 7967558