Molecule card · MolClass #44101

14737026

14737026: 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: 14737026Mitochondrial Fusion · compound_name
MolClass ID: 44101
InChIKey: CFNYVWRRWKNKAN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CSC2=NC4=C(C(=O)N2(Cc1ccco1))SC(N4(c3ccccc3(OC)))=S
Standard InChI: InChI=1S/C21H19N3O5S3/c1-3-28-16(25)12-31-20-22-18-17(19(26)23(20)11-13-7-6-10-29-13)32-21(30)24(18)14-8-4-5-9-15(14)27-2/h4-10H,3,11-12H2,1-2H3
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
14737025#46366

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: 167.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.592 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.508; 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 · 14737026