Molecule card · MolClass #43852

24780070

24780070: 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: 24780070Mitochondrial Fusion · compound_name
MolClass ID: 43852
InChIKey: FKRRBSWYRSWZAP-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCN2CCN(Cc1ccsc1)CC2(CCO)
Standard InChI: InChI=1S/C16H28N2OS/c1-14(2)3-6-18-8-7-17(12-16(18)4-9-19)11-15-5-10-20-13-15/h5,10,13-14,16,19H,3-4,6-9,11-12H2,1-2H3
Stored Murcko scaffold: s1ccc(c1)CN2CCNCC2

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.

24798158#37546
24799689#37822

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.352; 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 · 24780070