Molecule card · MolClass #50802

17431747

17431747: 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: 17431747Mitochondrial Fusion · compound_name
MolClass ID: 50802
InChIKey: QAGBAWCZEZFFDW-UHFFFAOYSA-N
Canonical SMILES: Cc1c(csc1c2ccccc2)C(=O)Nc3ccccc3[N+](=O)[O-]
Standard InChI: InChI=1S/C18H14N2O3S/c1-12-14(11-24-17(12)13-7-3-2-4-8-13)18(21)19-15-9-5-6-10-16(15)20(22)23/h2-11H,1H3,(H,19,21)
Stored Murcko scaffold: s1cc([CH]Nc2ccccc2)cc1-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 100.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.844; 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 · 17431747