Molecule card · MolClass #43659

14718711

14718711: 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: 14718711Mitochondrial Fusion · compound_name
MolClass ID: 43659
InChIKey: DDROQAGQXCXQDJ-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(CNC3=NC(=C(c1ccc(OC)c(c1)OC)N(c2ccccc2)C3(=O))Cl)
Standard InChI: InChI=1S/C26H24ClN3O4/c1-32-20-12-8-7-9-18(20)16-28-25-26(31)30(19-10-5-4-6-11-19)23(24(27)29-25)17-13-14-21(33-2)22(15-17)34-3/h4-15H,16H2,1-3H3,(H,28,29)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCc3ccccc3)c4ccccc4

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.

14728050#44806
14728106#46119
14719037#46207

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.94 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.224; 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 · 14718711