Molecule card · MolClass #41846

24824021

24824021: 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: 24824021Mitochondrial Fusion · compound_name
MolClass ID: 41846
InChIKey: JUTHCVXXDQATPK-KAKWSUSISA-N
Canonical SMILES: CC=C(C)C(=O)NCCN2C(Cc1ccc(O)cc1)CN3C(CN=C23)C(C)C
Standard InChI: InChI=1S/C22H32N4O2/c1-5-16(4)21(28)23-10-11-25-18(12-17-6-8-19(27)9-7-17)14-26-20(15(2)3)13-24-22(25)26/h5-9,15,18,20,27H,10-14H2,1-4H3,(H,23,28)/b16-5+/t18-,20-/m1/s1
Stored Murcko scaffold: N1=C2NC(Cc3ccccc3)CN2CC1

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.

24824027#43094
24824114#43174

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.139; 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 · 24824021