Molecule card · MolClass #52546

17413362

17413362: 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: 17413362Mitochondrial Fusion · compound_name
MolClass ID: 52546
InChIKey: IRIMZRTWEZYWJG-UHFFFAOYSA-N
Canonical SMILES: Cc1c(cccc1Cl)NC(NCCC(c2ccccc2)c3ccccc3)=S
Standard InChI: InChI=1S/C23H23ClN2S/c1-17-21(24)13-8-14-22(17)26-23(27)25-16-15-20(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,20H,15-16H2,1H3,(H2,25,26,27)
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
17412229#51016
17412511#51044
17411856#51046
17411860#51048
17412296#52544
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.962 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.255; 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 · 17413362