Molecule card · MolClass #33734
49725688
49725688: 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
- 49725688Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33734
- InChIKey
- LRDUMSITDDADMB-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC(C)(C)N(C(=O)CN1C(=O)CCC1(=O))c3ccccc23
- Standard InChI
- InChI=1S/C18H22N2O3/c1-12-10-18(2,3)20(14-7-5-4-6-13(12)14)17(23)11-19-15(21)8-9-16(19)22/h4-7,12H,8-11H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)N([CH]CN3[CH]CC[CH]3)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.637
- 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 · 49725688