Molecule card · MolClass #43607

16952910

16952910: 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: 16952910Mitochondrial Fusion · compound_name
MolClass ID: 43607
InChIKey: DBGLWWCIXGHCDG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)Cc3csc(NC(=O)NC1(Oc2cc(c(cc2(O1))Cl)Cl)C(F)(F)F)n3
Standard InChI: InChI=1S/C16H12Cl2F3N3O5S/c1-2-27-12(25)3-7-6-30-14(22-7)23-13(26)24-16(15(19,20)21)28-10-4-8(17)9(18)5-11(10)29-16/h4-6H,2-3H2,1H3,(H2,22,23,24,26)
Stored Murcko scaffold: n1ccsc1N[CH]NC2Oc3ccccc3O2

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.

16952625#31028
4242252#45340

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.251 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.121; 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 · 16952910