Molecule card · MolClass #26025
22414300
22414300: 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
- 22414300Antifungal Pump Inhibitors · compound_name22414300Mitochondrial Fusion · compound_name
- MolClass ID
- 26025
- InChIKey
- NDOKUOMWPDJOAX-UHFFFAOYSA-N
- Canonical SMILES
- COC12(NC(=O)N(C)C2(OC)(C(=O)N(C)C(=O)N1(C)))
- Standard InChI
- InChI=1S/C10H16N4O5/c1-12-6(15)9(18-4)10(19-5,14(3)8(12)17)11-7(16)13(9)2/h1-5H3,(H,11,16)
- Stored Murcko scaffold
- [N]1[CH][N]C2N[CH][N]C2[CH]1
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
- 9
- 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
- 91.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.11
- 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 · 22414300
Mitochondrial Fusion
Dataset #19 · 22414300