Molecule card · MolClass #43329

24780117

24780117: 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: 24780117Mitochondrial Fusion · compound_name
MolClass ID: 43329
InChIKey: BRRPJQYCERAMFI-UHFFFAOYSA-N
Canonical SMILES: NC(CC(=O)NC(c1ccccc1)(c2ccccc2)c3ccccc3)C(=O)O
Standard InChI: InChI=1S/C23H22N2O3/c24-20(22(27)28)16-21(26)25-23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,24H2,(H,25,26)(H,27,28)
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)c3ccccc3

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.

129-73-7#4499
519-73-3#5142
220490#11188
2065223#11953
26666081#32839
CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C#152599

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.335; 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 · 24780117