Molecule card · MolClass #40345

4244131

4244131: 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: 4244131Mitochondrial Fusion · compound_name
MolClass ID: 40345
InChIKey: AKMSPRLGQRTZGS-UHFFFAOYSA-N
Canonical SMILES: Cc4noc(NS(=O)(=O)c1ccc(cc1)NC(=O)C3=CN=C2N(CCS2)C3(=O))c4(C)
Standard InChI: InChI=1S/C18H17N5O5S2/c1-10-11(2)21-28-16(10)22-30(26,27)13-5-3-12(4-6-13)20-15(24)14-9-19-18-23(17(14)25)7-8-29-18/h3-6,9,22H,7-8H2,1-2H3,(H,20,24)
Stored Murcko scaffold: n1oc(cc1)NSc2ccc(cc2)N[CH]C3=CN=C4SCCN4[CH]3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.807; 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 · 4244131