Molecule card · MolClass #45243
17388418
17388418: 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
- 17388418Mitochondrial Fusion · compound_name
- MolClass ID
- 45243
- InChIKey
- WDUMYNCXNRSIJV-UHFFFAOYSA-N
- Canonical SMILES
- CCCn1c(C)cc(c1(C))C(=O)CN2C(=O)c3cccc(N)c3(C2(=O))
- Standard InChI
- InChI=1S/C19H21N3O3/c1-4-8-21-11(2)9-14(12(21)3)16(23)10-22-18(24)13-6-5-7-15(20)17(13)19(22)25/h5-7,9H,4,8,10,20H2,1-3H3
- Stored Murcko scaffold
- c1ccc2cn(cc2c1)C[CH]c3cc[nH]c3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.95
- 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 · 17388418