Molecule card · MolClass #40424

24812362

24812362: 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: 24812362Mitochondrial Fusion · compound_name
MolClass ID: 40424
InChIKey: RJFUZJVGKOALAH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N4C(=O)NC2CC4(C)(Oc3ccccc23)
Standard InChI: InChI=1S/C18H18N2O3/c1-18-11-15(14-5-3-4-6-16(14)23-18)19-17(21)20(18)12-7-9-13(22-2)10-8-12/h3-10,15H,11H2,1-2H3,(H,19,21)
Stored Murcko scaffold: O1c2ccccc2C3N[CH]N(c4ccccc4)C1C3

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.

24789245#31779
4243223#41641
24812070#41800
24812423#41805
4246111#42998
24789247#43077
24789248#43078
24812099#43145
4244456#43269

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.23; 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 · 24812362