Molecule card · MolClass #28641
49734472
49734472: 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
- 49734472Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28641
- InChIKey
- YMIPNUDRJYQQSJ-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCC(NC(=O)Cn2cccc2(C(=O)c1ccccc1(C)))C3(C)
- Standard InChI
- InChI=1S/C22H28N2O2/c1-15-9-6-11-19(17(15)3)23-21(25)14-24-13-7-12-20(24)22(26)18-10-5-4-8-16(18)2/h4-5,7-8,10,12-13,15,17,19H,6,9,11,14H2,1-3H3,(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2cccn2C[CH]NC3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.932
- 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 · 49734472