Molecule card · MolClass #34372
49671623
49671623: 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
- 49671623Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34372
- InChIKey
- AIWJTJUBCUJDJF-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccccc3(NC(NC2CC1CCC2(C1))=S)
- Standard InChI
- InChI=1S/C16H22N2OS/c1-2-19-15-6-4-3-5-13(15)17-16(20)18-14-10-11-7-8-12(14)9-11/h3-6,11-12,14H,2,7-10H2,1H3,(H2,17,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NC2CC3CCC2C3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.753
- 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 · 49671623