Molecule card · MolClass #51064

17410121

17410121: 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: 17410121Mitochondrial Fusion · compound_name
MolClass ID: 51064
InChIKey: RGPWQHRBJXQEEG-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(CC(=O)c1ccc(cc1)Cl)c2ccc(cc2)C(C)C
Standard InChI: InChI=1S/C20H21ClO3/c1-13(2)14-4-6-15(7-5-14)18(20(23)24-3)12-19(22)16-8-10-17(21)11-9-16/h4-11,13,18H,12H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)[CH]CCc2ccccc2

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.

LOPAC 01139#846
LOPAC 01157#937
184822#9629
1468#19956
856307#52430
FM 00136#59172
Cc1ccc(O)c(c1)C(=O)CC(O)(c1ccccc1)C(F)(F)F#152755
Cl.CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1#154036

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.833 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.107; 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 · 17410121