Molecule card · MolClass #33700
49826917
49826917: 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
- 49826917Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33700
- InChIKey
- JPIZMBITWLJEOW-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCC(CN2(CCc1ccccc1))C(=O)N3CCCCO3
- Standard InChI
- InChI=1S/C18H24N2O3/c21-17-9-8-16(18(22)20-11-4-5-13-23-20)14-19(17)12-10-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2
- Stored Murcko scaffold
- O1N([CH]C2CN([CH]CC2)CCc3ccccc3)CCCC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.455
- 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 · 49826917