Molecule card · MolClass #46366

14737025

14737025: 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: 14737025Mitochondrial Fusion · compound_name
MolClass ID: 46366
InChIKey: OYBPNKPXXAKELN-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)CSC2=NC4=C(C(=O)N2(Cc1ccco1))SC(N4(c3ccccc3))=S
Standard InChI: InChI=1S/C22H22N4O3S3/c1-3-24(4-2)17(27)14-31-21-23-19-18(20(28)25(21)13-16-11-8-12-29-16)32-22(30)26(19)15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3
Stored Murcko scaffold: N1=CN([CH]C=2S[CH]N(c3ccccc3)C12)Cc4occc4

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.

1976711#17293
4247643#43054
14737026#44101

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.627; 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 · 14737025