Molecule card · MolClass #34442
49828006
49828006: 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
- 49828006Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34442
- InChIKey
- UTBPOEBREMFTNJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CN2C(N)=C(C(=O)COC(=O)CCOc1ccccc1(C))C(=O)N(C)C2(=O)
- Standard InChI
- InChI=1S/C21H27N3O6/c1-13(2)11-24-19(22)18(20(27)23(4)21(24)28)15(25)12-30-17(26)9-10-29-16-8-6-5-7-14(16)3/h5-8,13H,9-12,22H2,1-4H3
- Stored Murcko scaffold
- n1cncc(c1)[CH]CO[CH]CCOc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.872
- 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 · 49828006