Molecule card · MolClass #46185

24824311

24824311: 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: 24824311Mitochondrial Fusion · compound_name
MolClass ID: 46185
InChIKey: RGCKDQJBGVGRRL-PMWMKWCKSA-N
Canonical SMILES: COc1ccc(cc1)CC3CN4C(CN=C4(N3(CC(C)NC(=O)CCC2CCCCC2)))C(C)C
Standard InChI: InChI=1S/C28H44N4O2/c1-20(2)26-17-29-28-31(18-21(3)30-27(33)15-12-22-8-6-5-7-9-22)24(19-32(26)28)16-23-10-13-25(34-4)14-11-23/h10-11,13-14,20-22,24,26H,5-9,12,15-19H2,1-4H3,(H,30,33)/t21-,24-,26+/m0/s1
Stored Murcko scaffold: N1=C2N(CC1)CC(N2CCN[CH]CCC3CCCCC3)Cc4ccccc4

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.

24824327#44843
24824244#46358

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.189; 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 · 24824311