Molecule card · MolClass #49073

24824699

24824699: 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: 24824699Mitochondrial Fusion · compound_name
MolClass ID: 49073
InChIKey: ISRZOAVOMUSRGB-VPUSJEBWSA-N
Canonical SMILES: CC(C)(C)C2CC(OCc1ccc(CO)cc1)OC(=C2)C(=O)N3CCN(CC3)Cc4ccccc4
Standard InChI: InChI=1S/C29H38N2O4/c1-29(2,3)25-17-26(35-27(18-25)34-21-24-11-9-23(20-32)10-12-24)28(33)31-15-13-30(14-16-31)19-22-7-5-4-6-8-22/h4-12,17,25,27,32H,13-16,18-21H2,1-3H3/t25-,27+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccccc3)CC2)=CCCC1OCc4ccccc4

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.

3652210#12306
24824883#49070

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.098; 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 · 24824699