Molecule card · MolClass #36816

24799580

24799580: 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: 24799580Mitochondrial Fusion · compound_name
MolClass ID: 36816
InChIKey: UAPZMSWKFPKQBF-YBXDKENTSA-N
Canonical SMILES: COc6ccccc6(CN4CC3CC(C=1COc2ccc(cc2(C=1))Cl)N5CCCC35(C4(=O)))
Standard InChI: InChI=1S/C26H27ClN2O3/c1-31-23-6-3-2-5-17(23)14-28-15-20-13-22(29-10-4-9-26(20,29)25(28)30)19-11-18-12-21(27)7-8-24(18)32-16-19/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
24786402#36524

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: 3.733; 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 · 24799580