Molecule card · MolClass #41550

14738942

14738942: 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: 14738942Mitochondrial Fusion · compound_name
MolClass ID: 41550
InChIKey: MCWRCXBTACGDTL-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)n2cc(c(N)n2)c3ccccc3
Standard InChI: InChI=1S/C17H17N3O3S/c1-2-23-14-8-10-15(11-9-14)24(21,22)20-12-16(17(18)19-20)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H2,18,19)
Stored Murcko scaffold: n1cc(cn1Sc2ccccc2)-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.

4254687#30878
22416439#32655
24787910#40708
14736295#41379
14736589#42866
4264721#43271
CSc1n(nc(N)c1c1ccccc1)S(=O)(=O)c1ccccc1#154680

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.348; 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 · 14738942