Molecule card · MolClass #29018
4244767
4244767: 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
- 4244767Antifungal Pump Inhibitors · compound_name4244767Mitochondrial Fusion · compound_name
- MolClass ID
- 29018
- InChIKey
- ORDYICZPIDQGMK-FPLPWBNLSA-N
- Canonical SMILES
- O=C2CNC(=O)C2(=CN1CCCCC1)
- Standard InChI
- InChI=1S/C10H14N2O2/c13-9-6-11-10(14)8(9)7-12-4-2-1-3-5-12/h7H,1-6H2,(H,11,14)/b8-7-
- Stored Murcko scaffold
- [CH]1NC[CH]C1=CN2CCCCC2
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
- 4
- 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
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.95
- 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 · 4244767
Mitochondrial Fusion
Dataset #19 · 4244767