Molecule card · MolClass #44935

4252084

4252084: 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: 4252084Mitochondrial Fusion · compound_name
MolClass ID: 44935
InChIKey: NDVKPDKVBTWJQB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C4C2NC(=O)N(Cc1ccccc1)C4(C)(Oc3c(cccc23)OC)
Standard InChI: InChI=1S/C22H24N2O5/c1-4-28-20(25)17-18-15-11-8-12-16(27-3)19(15)29-22(17,2)24(21(26)23-18)13-14-9-6-5-7-10-14/h5-12,17-18H,4,13H2,1-3H3,(H,23,26)
Stored Murcko scaffold: O1c2ccccc2C3N[CH]N(Cc4ccccc4)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.

24812694#40407
24786501#42852

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.331; 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 · 4252084