Molecule card · MolClass #48131

17514289

17514289: 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: 17514289Mitochondrial Fusion · compound_name
MolClass ID: 48131
InChIKey: KKIUONNVAUJUSQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)nc(n1)SCC2=CC(=O)C(=CO2)OC(=O)c3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H15N3O6S/c1-11-6-12(2)21-19(20-11)29-10-15-8-16(23)17(9-27-15)28-18(24)13-4-3-5-14(7-13)22(25)26/h3-9H,10H2,1-2H3
Stored Murcko scaffold: n1cccnc1SCC=2OC=C(O[CH]c3ccccc3)[CH]C2

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.

17515305#43760
17514260#46513

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.665; 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 · 17514289