Molecule card · MolClass #43217

24816123

24816123: 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: 24816123Mitochondrial Fusion · compound_name
MolClass ID: 43217
InChIKey: UEZSJKVUHZWZDG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)S(=O)(=O)N3CCCOC3(CNC(=O)C(=O)NCc2cccnc2)
Standard InChI: InChI=1S/C21H26N4O5S/c1-15-6-7-16(2)18(11-15)31(28,29)25-9-4-10-30-19(25)14-24-21(27)20(26)23-13-17-5-3-8-22-12-17/h3,5-8,11-12,19H,4,9-10,13-14H2,1-2H3,(H,23,26)(H,24,27)
Stored Murcko scaffold: n1cccc(c1)CN[CH][CH]NCC2OCCCN2Sc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.045; 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 · 24816123