Molecule card · MolClass #49164

24821608

24821608: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24821608Mitochondrial Fusion · compound_name
MolClass ID: 49164
InChIKey: KLSIBQJBZWIHBZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CN3N=C(c2ccccc2)C(=CC3(=O))N4CCCCC4
Standard InChI: InChI=1S/C23H25N3O2/c1-28-20-12-10-18(11-13-20)17-26-22(27)16-21(25-14-6-3-7-15-25)23(24-26)19-8-4-2-5-9-19/h2,4-5,8-13,16H,3,6-7,14-15,17H2,1H3
Stored Murcko scaffold: N1=C(c2ccccc2)C(=C[CH]N1Cc3ccccc3)N4CCCCC4

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.

24821604#49163
24821609#49165
24819825#49189
17409763#51069
17409941#51071
17409955#51091
17402696#51188

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.199; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24821608