Molecule card · MolClass #34278
49728417
49728417: 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
- 49728417Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34278
- InChIKey
- ONVBPNSXBAGFBQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc2ccccn2)C3CCCC3
- Standard InChI
- InChI=1S/C26H33FN4O3/c1-26(2,3)30-25(34)24(18-11-13-19(27)14-12-18)31(20-8-4-5-9-20)23(33)16-15-22(32)29-21-10-6-7-17-28-21/h6-7,10-14,17,20,24H,4-5,8-9,15-16H2,1-3H3,(H,30,34)(H,28,29,32)
- Stored Murcko scaffold
- n1ccccc1N[CH]CC[CH]N(Cc2ccccc2)C3CCCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.565 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.521
- 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 · 49728417