Molecule card · MolClass #29200
864205
864205: 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
- 864205Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29200
- InChIKey
- UULMCFPTNUQDHR-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C(=CNC1C(=O)C2(C)(CCC1C2(C)(C)))C(=O)N(C)C3(=O)
- Standard InChI
- InChI=1S/C17H23N3O4/c1-16(2)10-6-7-17(16,3)12(21)11(10)18-8-9-13(22)19(4)15(24)20(5)14(9)23/h8,10-11,18H,6-7H2,1-5H3
- Stored Murcko scaffold
- [N]1[CH][N][CH]C([CH]1)=CNC2[CH]C3CCC2C3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.074
- 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 · 864205