Molecule card · MolClass #29837
842531
842531: 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
- 842531Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29837
- InChIKey
- SGWKQYUGWYUIOG-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C=C(C1)Nc2ccccn2)
- Standard InChI
- InChI=1S/C13H16N2O/c1-13(2)8-10(7-11(16)9-13)15-12-5-3-4-6-14-12/h3-7H,8-9H2,1-2H3,(H,14,15)
- Stored Murcko scaffold
- n1ccccc1NC2=C[CH]CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.389
- 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 · 842531