Molecule card · MolClass #46350

17401518

17401518: 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: 17401518Mitochondrial Fusion · compound_name
MolClass ID: 46350
InChIKey: FJJFELUKXNWMNC-ZMOGYAJESA-N
Canonical SMILES: COc5cccc(C=Nn2c(N)c(c1nc3ccccc3(nc12))S(=O)(=O)c4cccs4)c5
Standard InChI: InChI=1S/C22H17N5O3S2/c1-30-15-7-4-6-14(12-15)13-24-27-21(23)20(32(28,29)18-10-5-11-31-18)19-22(27)26-17-9-3-2-8-16(17)25-19/h2-13H,23H2,1H3/b24-13+
Stored Murcko scaffold: N(=Cc1ccccc1)n2cc(Sc3sccc3)c4nc5ccccc5nc42

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.

17401537#48607
14742973#48608

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 149.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.299; 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 · 17401518