Molecule card · MolClass #27370
47195653
47195653: 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
- 47195653Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27370
- InChIKey
- BULGGWHIONMKNU-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cnc2C(=O)Sc1ccccc1c23
- Standard InChI
- InChI=1S/C11H8N2OS/c1-13-6-12-9-10(13)7-4-2-3-5-8(7)15-11(9)14/h2-6H,1H3
- Stored Murcko scaffold
- n1c[nH]c-2c1[CH]Sc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.27
- 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 · 47195653