Molecule card · MolClass #49843

24707976

24707976: 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: 24707976Mitochondrial Fusion · compound_name
MolClass ID: 49843
InChIKey: ZRPAIQGBVCHIQE-BZZCMJIQSA-N
Canonical SMILES: COc1ccc(cc1)CC7(C(=O)OC)(C5C(Cc4c5(cc(C(=O)N2CCCC2)n4(Cc3ccc(C)o3)))CN7(C(=O)c6ccccc6))
Standard InChI: InChI=1S/C37H39N3O6/c1-24-11-14-29(46-24)23-39-31-19-27-22-40(34(41)26-9-5-4-6-10-26)37(36(43)45-3,21-25-12-15-28(44-2)16-13-25)33(27)30(31)20-32(39)35(42)38-17-7-8-18-38/h4-6,9-16,20,27,33H,7-8,17-19,21-23H2,1-3H3/t27-,33+,37+/m0/s1
Stored Murcko scaffold: o1cccc1Cn2c(cc3c2CC4CN([CH]c5ccccc5)C(Cc6ccccc6)C34)[CH]N7CCCC7

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 621.723 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.226; 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 · 24707976