Molecule card · MolClass #34359
49675343
49675343: 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
- 49675343Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34359
- InChIKey
- IDXMSTSOUHVBHB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCOc1ccc(cc1)C(=O)N2CCN(CC2)c3ncccn3
- Standard InChI
- InChI=1S/C20H26N4O2/c1-16(2)8-15-26-18-6-4-17(5-7-18)19(25)23-11-13-24(14-12-23)20-21-9-3-10-22-20/h3-7,9-10,16H,8,11-15H2,1-2H3
- Stored Murcko scaffold
- n1cccnc1N2CCN([CH]c3ccccc3)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.708
- 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 · 49675343