Molecule card · MolClass #47359
14737911
14737911: 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
- 14737911Mitochondrial Fusion · compound_name
- MolClass ID
- 47359
- InChIKey
- TYBHWICPGMNIQM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1=CC=CN2C(=O)c3cc4ccccc4(cc3(N=C12)))N5CCN(CC5)c6ccccc6
- Standard InChI
- InChI=1S/C27H22N4O2/c32-26(30-15-13-29(14-16-30)21-9-2-1-3-10-21)22-11-6-12-31-25(22)28-24-18-20-8-5-4-7-19(20)17-23(24)27(31)33/h1-12,17-18H,13-16H2
- Stored Murcko scaffold
- N=1c2cc3ccccc3cc2[CH]N4C=CC=C([CH]N5CCN(c6ccccc6)CC5)C14
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.914
- 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 · 14737911