Molecule card · MolClass #46937

14733497

14733497: 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: 14733497Mitochondrial Fusion · compound_name
MolClass ID: 46937
InChIKey: YVSKLLHMMFSCNG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))S(=O)(=O)n2nc(cc2(N))c3ccc(cc3)Cl
Standard InChI: InChI=1S/C17H16ClN3O4S/c1-24-15-8-7-13(9-16(15)25-2)26(22,23)21-17(19)10-14(20-21)11-3-5-12(18)6-4-11/h3-10H,19H2,1-2H3
Stored Murcko scaffold: n1c(ccn1Sc2ccccc2)-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.

7968978#42985
7967057#43508
14738688#43794
7965329#45251

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: 104.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.846 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.219; 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 · 14733497