Molecule card · MolClass #49808

24780962

24780962: 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: 24780962Mitochondrial Fusion · compound_name
MolClass ID: 49808
InChIKey: ULIKHOKUJARYGT-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)COc1ccc(cc1)C34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C22H32N2O2/c1-24(2)8-7-23-21(25)15-26-20-5-3-19(4-6-20)22-12-16-9-17(13-22)11-18(10-16)14-22/h3-6,16-18H,7-15H2,1-2H3,(H,23,25)
Stored Murcko scaffold: c1ccc(cc1)C23CC4CC(CC(C4)C2)C3

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.

1244471#13035
1537846#13040
47202232#34472
24827494#49025
24802670#49449
22415508#49846
22403230#50219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.99; 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 · 24780962