Molecule card · MolClass #50885

17415232

17415232: 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: 17415232Mitochondrial Fusion · compound_name
MolClass ID: 50885
InChIKey: BETBXBZZWDBHFR-JABDDIKQSA-N
Canonical SMILES: c1ccc(cc1)C=C(C=Nn3c(COc2ccccc2)nnc3S)Cl
Standard InChI: InChI=1S/C18H15ClN4OS/c19-15(11-14-7-3-1-4-8-14)12-20-23-17(21-22-18(23)25)13-24-16-9-5-2-6-10-16/h1-12H,13H2,(H,22,25)/b15-11-,20-12+
Stored Murcko scaffold: n1nc(n(N=CC=Cc2ccccc2)c1)COc3ccccc3

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.

17512806#50461
17415229#50892

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.858 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.849; 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 · 17415232