Molecule card · MolClass #45891

4261893

4261893: 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: 4261893Mitochondrial Fusion · compound_name
MolClass ID: 45891
InChIKey: RQCFVZLCAUMJJM-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C=1CC(=O)N(C=1(C))c2ccc(c(c2)Cl)Cl
Standard InChI: InChI=1S/C13H11Cl2NO3/c1-7-9(13(18)19-2)6-12(17)16(7)8-3-4-10(14)11(15)5-8/h3-5H,6H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)N2C=CC[CH]2

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.

4256052#41100
7976563#42327
4261896#43719
4255059#45954
14744902#48524

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.138 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.506; 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 · 4261893