Molecule card · MolClass #41379

14736295

14736295: 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: 14736295Mitochondrial Fusion · compound_name
MolClass ID: 41379
InChIKey: SMLVSUHYMGECDU-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n2cc(c(N)n2)c3ccccc3
Standard InChI: InChI=1S/C16H15N3O2S/c1-12-7-9-14(10-8-12)22(20,21)19-11-15(16(17)18-19)13-5-3-2-4-6-13/h2-11H,1H3,(H2,17,18)
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
14738942#41550
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.447; 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 · 14736295