Molecule card · MolClass #48301
14729470
14729470: 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
- 14729470Mitochondrial Fusion · compound_name
- MolClass ID
- 48301
- InChIKey
- DDUALJVVSUIDSW-UHFFFAOYSA-N
- Canonical SMILES
- N=C(COc1ccccc1)NNC(=O)c3cccnc3(Oc2ccccc2)
- Standard InChI
- InChI=1S/C20H18N4O3/c21-18(14-26-15-8-3-1-4-9-15)23-24-19(25)17-12-7-13-22-20(17)27-16-10-5-2-6-11-16/h1-13H,14H2,(H2,21,23)(H,24,25)
- Stored Murcko scaffold
- n1cccc([CH]NN[CH]COc2ccccc2)c1Oc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.435
- 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 · 14729470