Molecule card · MolClass #51016

17412229

17412229: 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: 17412229Mitochondrial Fusion · compound_name
MolClass ID: 51016
InChIKey: PTNNZVXQWGIVTC-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(NC(NCCC(c1ccccc1)c2ccccc2)=S)c(c3)OC
Standard InChI: InChI=1S/C24H26N2O2S/c1-27-20-13-14-22(23(17-20)28-2)26-24(29)25-16-15-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,21H,15-16H2,1-2H3,(H2,25,26,29)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NCCC(c2ccccc2)c3ccccc3

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.

22403755#50191
17433289#50774
17413349#50951
17412511#51044
17411856#51046
17411860#51048
17412296#52544
17413362#52546
17415415#52548

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.237; 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 · 17412229