Molecule card · MolClass #32562
49665095
49665095: 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
- 49665095Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32562
- InChIKey
- SBGYHJWIDROVMZ-CYBMUJFWSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)NN1CC(=O)N2Cc3ccccc3(CC2(C1(=O)))
- Standard InChI
- InChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)18-20-10-14(21)19-9-12-7-5-4-6-11(12)8-13(19)15(20)22/h4-7,13H,8-10H2,1-3H3,(H,18,23)/t13-/m1/s1
- Stored Murcko scaffold
- [N]1[CH]C2N([CH]C1)Cc3ccccc3C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.817
- 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 · 49665095