Molecule card · MolClass #38810

17517001

17517001: 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: 17517001Mitochondrial Fusion · compound_name
MolClass ID: 38810
InChIKey: FCRKPIWFGQQAFO-UHFFFAOYSA-O
Canonical SMILES: COc1ccc4c(c1)sc(N)[n+]4(Cc3cc(C)cc2cccnc23)
Standard InChI: InChI=1S/C19H17N3OS/c1-12-8-13-4-3-7-21-18(13)14(9-12)11-22-16-6-5-15(23-2)10-17(16)24-19(22)20/h3-10,20H,11H2,1-2H3/p+1
Stored Murcko scaffold: n1cccc2cccc(c12)C[n+]3csc4ccccc43

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.

17517023#33725
17517052#38934

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.891; 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 · 17517001