Molecule card · MolClass #32778
85267972
85267972: 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
- 85267972Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32778
- InChIKey
- JVXQRXGWYHOMJM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC3=Nc1ccccc1C2CC=NN23)NCc4ccco4
- Standard InChI
- InChI=1S/C17H16N4O2S/c22-16(18-10-12-4-3-9-23-12)11-24-17-20-14-6-2-1-5-13(14)15-7-8-19-21(15)17/h1-6,8-9,15H,7,10-11H2,(H,18,22)
- Stored Murcko scaffold
- N1=CCC2c3ccccc3N=C(SC[CH]NCc4occc4)N12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.794
- 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 · 85267972