Molecule card · MolClass #51351

14746829

14746829: 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: 14746829Mitochondrial Fusion · compound_name
MolClass ID: 51351
InChIKey: MNRIGMWPKGEKLN-UHFFFAOYSA-N
Canonical SMILES: Cc4noc(C)c4(CSCC(=O)Nc2nc1ccc(cc1s2)Oc3ccccc3)
Standard InChI: InChI=1S/C21H19N3O3S2/c1-13-17(14(2)27-24-13)11-28-12-20(25)23-21-22-18-9-8-16(10-19(18)29-21)26-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,23,25)
Stored Murcko scaffold: n1occ(c1)CSC[CH]Nc2nc3ccc(Oc4ccccc4)cc3s2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.713; 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 · 14746829