Molecule card · MolClass #27321
17411815
17411815: 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
- 17411815Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27321
- InChIKey
- ATBUJAYGIFCHSC-UHFFFAOYSA-N
- Canonical SMILES
- CON1C(=O)C(=O)N(OC)C(C)(C)C1(C)
- Standard InChI
- InChI=1S/C9H16N2O4/c1-6-9(2,3)11(15-5)8(13)7(12)10(6)14-4/h6H,1-5H3
- Stored Murcko scaffold
- [N]1[CH][CH][N]CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.121
- 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 · 17411815