Molecule card · MolClass #26342
49676665
49676665: 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
- 49676665Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26342
- InChIKey
- XOCQDQCWMNJEEP-UHFFFAOYSA-N
- Canonical SMILES
- Nc3c(c1ccccc1)sc4ccc2ccccc2[n+]34
- Standard InChI
- InChI=1S/C17H13N2S/c18-17-16(13-7-2-1-3-8-13)20-15-11-10-12-6-4-5-9-14(12)19(15)17/h1-11H,18H2/q+1
- Stored Murcko scaffold
- s1c(c[n+]2c1ccc3ccccc32)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 58.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.477
- 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 · 49676665