Molecule card · MolClass #51769

14728623

14728623: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14728623Mitochondrial Fusion · compound_name
MolClass ID: 51769
InChIKey: TVSSYJBDUOSZDL-PYLKZTEQSA-N
Canonical SMILES: COc1ccc(cc1)OC4C=CC(OC4(CON=C(C)CCN3CCCCc2nc(C)c(C)cc23))c5ccccc5
Standard InChI: InChI=1S/C34H41N3O4/c1-24-22-31-30(35-26(24)3)12-8-9-20-37(31)21-19-25(2)36-39-23-34-33(40-29-15-13-28(38-4)14-16-29)18-17-32(41-34)27-10-6-5-7-11-27/h5-7,10-11,13-18,22,32-34H,8-9,12,19-21,23H2,1-4H3/b36-25+/t32-,33-,34+/m0/s1
Stored Murcko scaffold: N(OCC1OC(C=CC1Oc2ccccc2)c3ccccc3)=CCCN4c5cccnc5CCCC4

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.

No other molecules currently have this stored scaffold.

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.708 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.491; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14728623