Molecule card · MolClass #40391
24826719
24826719: 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
- 24826719Mitochondrial Fusion · compound_name
- MolClass ID
- 40391
- InChIKey
- VITFIQHCXHLGPB-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2c(C)cc(C(=O)COC(=O)c1nccnc1(N))c2(C)
- Standard InChI
- InChI=1S/C16H20N4O3/c1-4-7-20-10(2)8-12(11(20)3)13(21)9-23-16(22)14-15(17)19-6-5-18-14/h5-6,8H,4,7,9H2,1-3H3,(H2,17,19)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]OC[CH]c2cc[nH]c2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.516
- 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 · 24826719