Molecule card · MolClass #15825
1661300
1661300: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3715714Antifungal Pump Inhibitors · compound_name3715714Mitochondrial Fusion · compound_name
- MolClass ID
- 15825
- InChIKey
- PLGBERAULUHQJB-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(Cc1cnc(N)s1)o2
- Standard InChI
- InChI=1S/C9H10N2OS/c1-6-2-3-7(12-6)4-8-5-11-9(10)13-8/h2-3,5H,4H2,1H3,(H2,10,11)
- Stored Murcko scaffold
- n1csc(c1)Cc2occc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.371
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1661300
Antifungal Pump Inhibitors
Dataset #18 · 3715714
Mitochondrial Fusion
Dataset #19 · 3715714