Molecule card · MolClass #36918
14747084
14747084: 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
- 14747084Mitochondrial Fusion · compound_name
- MolClass ID
- 36918
- InChIKey
- IXAYZFYDXRXTTG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)N3C(=O)Cc2c(N)c(C#N)c(N)nc23
- Standard InChI
- InChI=1S/C18H19N5O/c1-18(2,3)10-4-6-11(7-5-10)23-14(24)8-12-15(20)13(9-19)16(21)22-17(12)23/h4-7H,8H2,1-3H3,(H4,20,21,22)
- Stored Murcko scaffold
- n1cccc2c1N([CH]C2)c3ccccc3
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.
- 17385968#28691
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.601
- 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 · 14747084