Molecule card · MolClass #29759
3714925
3714925: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3714925Antifungal Pump Inhibitors · compound_name3714925Mitochondrial Fusion · compound_name
- MolClass ID
- 29759
- InChIKey
- XMUYIYTWEBIEHZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)N2CC(CO)OC2(=N1)
- Standard InChI
- InChI=1S/C8H10N2O3/c1-5-2-7(12)10-3-6(4-11)13-8(10)9-5/h2,6,11H,3-4H2,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2C1OCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 182.177 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.753
- 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 · 3714925
Mitochondrial Fusion
Dataset #19 · 3714925