Molecule card · MolClass #34968
17515600
17515600: 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
- 17515600Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34968
- InChIKey
- YMOJHAPRGAZUPL-VGOFMYFVSA-N
- Canonical SMILES
- O=C(NN=Cc1cccs1)c2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C13H10N2O3S/c16-13(15-14-7-10-2-1-5-19-10)9-3-4-11-12(6-9)18-8-17-11/h1-7H,8H2,(H,15,16)/b14-7+
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]c2ccc3OCOc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.545
- 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 · 17515600