Molecule card · MolClass #41641

4243223

4243223: 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: 4243223Mitochondrial Fusion · compound_name
MolClass ID: 41641
InChIKey: CDBZPBXXFHEQSW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))N4C(=O)NC2CC4(C)(Oc3ccc(cc23)Cl)
Standard InChI: InChI=1S/C19H19ClN2O4/c1-19-10-14(13-8-11(20)4-6-15(13)26-19)21-18(23)22(19)12-5-7-16(24-2)17(9-12)25-3/h4-9,14H,10H2,1-3H3,(H,21,23)
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
24812362#40424
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.819 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.499; 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 · 4243223