Molecule card · MolClass #45258

24824927

24824927: 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: 24824927Mitochondrial Fusion · compound_name
MolClass ID: 45258
InChIKey: SEDBDKHYRAOJAB-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(C)NC(=O)CN3C(=O)NC1(CCc2ccccc2(C1))C3(=O)
Standard InChI: InChI=1S/C19H25N3O3/c1-12(2)13(3)20-16(23)11-22-17(24)19(21-18(22)25)9-8-14-6-4-5-7-15(14)10-19/h4-7,12-13H,8-11H2,1-3H3,(H,20,23)(H,21,25)
Stored Murcko scaffold: [N]1[CH]NC2([CH]1)Cc3ccccc3CC2

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.

24829878#40218
24837449#41457
24825188#47123

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.825; 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 · 24824927