Molecule card · MolClass #38360
17513793
17513793: 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
- 17513793Mitochondrial Fusion · compound_name
- MolClass ID
- 38360
- InChIKey
- PKDKTLASUVQSFI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C4OC23(CCCCCC2C(C#N)(C(=N)O3)C4(C#N)(C#N))
- Standard InChI
- InChI=1S/C21H20N4O2/c1-14-6-8-15(9-7-14)17-19(11-22,12-23)20(13-24)16-5-3-2-4-10-21(16,26-17)27-18(20)25/h6-9,16-17,25H,2-5,10H2,1H3
- Stored Murcko scaffold
- O1[CH]C2CC(OC13CCCCCC23)c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.29
- 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 · 17513793