Molecule card · MolClass #39114

24780305

24780305: 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: 24780305Mitochondrial Fusion · compound_name
MolClass ID: 39114
InChIKey: HWYWZIDZFPEFAL-UHFFFAOYSA-N
Canonical SMILES: C=CCC3(CC=C)(CCCN3(C(=O)CC2C(=O)NCCN2(Cc1ccccc1(OC))))
Standard InChI: InChI=1S/C24H33N3O3/c1-4-11-24(12-5-2)13-8-15-27(24)22(28)17-20-23(29)25-14-16-26(20)18-19-9-6-7-10-21(19)30-3/h4-7,9-10,20H,1-2,8,11-18H2,3H3,(H,25,29)
Stored Murcko scaffold: c1ccc(cc1)CN2CCN[CH]C2C[CH]N3CCCC3

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.

24799232#40588
24784918#42019

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.73; 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 · 24780305