Molecule card · MolClass #45394
24781818
24781818: 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
- 24781818Mitochondrial Fusion · compound_name
- MolClass ID
- 45394
- InChIKey
- XTTZGYCHCDVNKU-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nnc(C(=O)N1CCC2(CC1)(OCCO2))c4ccccc34
- Standard InChI
- InChI=1S/C16H17N3O4/c20-14-12-4-2-1-3-11(12)13(17-18-14)15(21)19-7-5-16(6-8-19)22-9-10-23-16/h1-4H,5-10H2,(H,18,20)
- Stored Murcko scaffold
- n1nc([CH]N2CCC3(OCCO3)CC2)c4ccccc4c1
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
- 7
- 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
- 84.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.248
- 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.
Mitochondrial Fusion
Dataset #19 · 24781818