Molecule card · MolClass #50684

17505540

17505540: 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: 17505540Mitochondrial Fusion · compound_name
MolClass ID: 50684
InChIKey: PLCFJKFGAYSKKF-UHFFFAOYSA-N
Canonical SMILES: CC(Oc1ccc(cc1Cl)Cl)C(=O)NCCCCc2ccccc2
Standard InChI: InChI=1S/C19H21Cl2NO2/c1-14(24-18-11-10-16(20)13-17(18)21)19(23)22-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13-14H,5-6,9,12H2,1H3,(H,22,23)
Stored Murcko scaffold: O(c1ccccc1)C[CH]NCCCCc2ccccc2

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.

17432995#50768
17415463#50880

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.282 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.674; 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 · 17505540