Molecule card · MolClass #25870
844266
844266: 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
- 844266Antifungal Pump Inhibitors · compound_name844266Mitochondrial Fusion · compound_name
- MolClass ID
- 25870
- InChIKey
- GXETZCPEKGYDMN-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C2=NOC1(CCCCC1)N=C2N(C)C3(=O)
- Standard InChI
- InChI=1S/C12H16N4O3/c1-15-9-8(10(17)16(2)11(15)18)14-19-12(13-9)6-4-3-5-7-12/h3-7H2,1-2H3
- Stored Murcko scaffold
- n1cnc2=NC3(ON=c2c1)CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.014
- 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 · 844266
Mitochondrial Fusion
Dataset #19 · 844266