Molecule card · MolClass #43269

4244456

4244456: 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: 4244456Mitochondrial Fusion · compound_name
MolClass ID: 43269
InChIKey: GRHOTBGQXWARMI-UHFFFAOYSA-N
Canonical SMILES: CCOc1cccc2C3CC(C)(Oc12)N(C(=O)N3)c4ccc(cc4)OC
Standard InChI: InChI=1S/C20H22N2O4/c1-4-25-17-7-5-6-15-16-12-20(2,26-18(15)17)22(19(23)21-16)13-8-10-14(24-3)11-9-13/h5-11,16H,4,12H2,1-3H3,(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
4243223#41641
24812070#41800
24812423#41805
4246111#42998
24789247#43077
24789248#43078
24812099#43145

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.3; 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 · 4244456