Molecule card · MolClass #50961

17413172

17413172: 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: 17413172Mitochondrial Fusion · compound_name
MolClass ID: 50961
InChIKey: QBRJYEBDYOZYDN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1C(=N)NOC(=O)N4c2ccccc2Sc3ccccc34
Standard InChI: InChI=1S/C21H17N3O2S/c1-14-8-2-3-9-15(14)20(22)23-26-21(25)24-16-10-4-6-12-18(16)27-19-13-7-5-11-17(19)24/h2-13H,1H3,(H2,22,23)
Stored Murcko scaffold: O([CH]N1c2ccccc2Sc3ccccc31)N[CH]c4ccccc4

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.

17506957#50615
17415666#50847

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.752; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17413172