Molecule card · MolClass #48919

17514813

17514813: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17514813Mitochondrial Fusion · compound_name
MolClass ID: 48919
InChIKey: KOCCAIYFBQGMEN-UHFFFAOYSA-N
Canonical SMILES: O=C(NCCn2cc(c1ccccc12)SCc3ccccc3)c4ccccc4(F)
Standard InChI: InChI=1S/C24H21FN2OS/c25-21-12-6-4-10-19(21)24(28)26-14-15-27-16-23(20-11-5-7-13-22(20)27)29-17-18-8-2-1-3-9-18/h1-13,16H,14-15,17H2,(H,26,28)
Stored Murcko scaffold: S(c1cn(c2ccccc12)CCN[CH]c3ccccc3)Cc4ccccc4

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.

17514878#48904
17514845#48908

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.999; 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 · 17514813