Molecule card · MolClass #48852

4255487

4255487: 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: 4255487Mitochondrial Fusion · compound_name
MolClass ID: 48852
InChIKey: RZMCLLUEPLSCAP-UHFFFAOYSA-N
Canonical SMILES: COc3cc(c(cc3(NC(=O)c1cc2nc(C)cc(C)n2(n1)))OC)Cl
Standard InChI: InChI=1S/C17H17ClN4O3/c1-9-5-10(2)22-16(19-9)8-13(21-22)17(23)20-12-7-14(24-3)11(18)6-15(12)25-4/h5-8H,1-4H3,(H,20,23)
Stored Murcko scaffold: n1cccn2nc([CH]Nc3ccccc3)cc12

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.

22412877#33753
14733824#42528
22402656#42805
4255417#45759

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.795 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.51; 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 · 4255487