Molecule card · MolClass #40373

14741154

14741154: 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: 14741154Mitochondrial Fusion · compound_name
MolClass ID: 40373
InChIKey: YYPIXZMSBXDHKL-UHFFFAOYSA-N
Canonical SMILES: CCCCOc1ccc(cc1)C4OC23(CCCCC2C(C#N)(C#N)C4(C#N)(C(=N)O3))
Standard InChI: InChI=1S/C23H24N4O3/c1-2-3-12-28-17-9-7-16(8-10-17)19-22(15-26)20(27)30-23(29-19)11-5-4-6-18(23)21(22,13-24)14-25/h7-10,18-19,27H,2-6,11-12H2,1H3
Stored Murcko scaffold: O1[CH]C2CC3CCCCC13OC2c4ccccc4

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.

14742449#38353
14741155#39242

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.549; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14741154