Molecule card · MolClass #51011

24789215

24789215: 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: 24789215Mitochondrial Fusion · compound_name
MolClass ID: 51011
InChIKey: GNYMYZXEVAJDIH-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)NC(N(CCCN2CCCC2)Cc4cccn4(Cc3ccc(cc3)Cl))=S
Standard InChI: InChI=1S/C28H35ClN4OS/c1-2-34-27-14-12-25(13-15-27)30-28(35)33(20-6-18-31-16-3-4-17-31)22-26-7-5-19-32(26)21-23-8-10-24(29)11-9-23/h5,7-15,19H,2-4,6,16-18,20-22H2,1H3,(H,30,35)
Stored Murcko scaffold: c1ccc(cc1)N[CH]N(Cc2cccn2Cc3ccccc3)CCCN4CCCC4

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.

24790679#49794
24782430#50213
24790628#50874
24782089#51014
24789213#51015
24783319#52555
24790680#52562
24790627#52569

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.124 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.462; 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 · 24789215