Molecule card · MolClass #36524

24786402

24786402: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24786402Mitochondrial Fusion · compound_name
MolClass ID: 36524
InChIKey: YWHNUSZZWFWUOH-YBXDKENTSA-N
Canonical SMILES: COc2cccc1C=C(COc12)C4CC6CN(Cc3cccc(c3)Cl)C(=O)C56(CCCN45)
Standard InChI: InChI=1S/C26H27ClN2O3/c1-31-23-8-3-6-18-12-19(16-32-24(18)23)22-13-20-15-28(14-17-5-2-7-21(27)11-17)25(30)26(20)9-4-10-29(22)26/h2-3,5-8,11-12,20,22H,4,9-10,13-16H2,1H3/t20-,22-,26-/m0/s1
Stored Murcko scaffold: O1c2ccccc2C=C(C1)C3N4CCCC54[CH]N(Cc6ccccc6)CC5C3

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.

24798375#28046
24799580#36816

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.958 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.465; 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 · 24786402