Molecule card · MolClass #48873
22411616
22411616: 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
- 22411616Mitochondrial Fusion · compound_name
- MolClass ID
- 48873
- InChIKey
- XZQNPDSBPBXIGH-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C=4C(=O)C(=O)C=4(NCC2CCC(CC2)C(=O)NCCc3ccccc3)
- Standard InChI
- InChI=1S/C26H35N3O3/c1-18-12-15-29(16-13-18)23-22(24(30)25(23)31)28-17-20-7-9-21(10-8-20)26(32)27-14-11-19-5-3-2-4-6-19/h2-6,18,20-21,28H,7-17H2,1H3,(H,27,32)
- Stored Murcko scaffold
- c1ccc(cc1)CCN[CH]C2CCC(CNC=3[CH][CH]C3N4CCCCC4)CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.575 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.448
- 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 · 22411616