Molecule card · MolClass #17525
1362044
1362044: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7974861Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 17525
- InChIKey
- QVYRORZBTAIBNK-UHFFFAOYSA-N
- Canonical SMILES
- CC3C(=O)NC2(CN1CCC2(CC1))S3
- Standard InChI
- InChI=1S/C10H16N2OS/c1-7-9(13)11-10(14-7)6-12-4-2-8(10)3-5-12/h7-8H,2-6H2,1H3,(H,11,13)
- Stored Murcko scaffold
- S1C[CH]NC12CN3CCC2CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.29
- 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 · 1362044
Antifungal Pump Inhibitors
Dataset #18 · 7974861