Structure of molecule 46328

Molecule card · MolClass #46328

16953001

16953001: 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
16953001Mitochondrial Fusion · compound_name
MolClass ID
46328
InChIKey
GPASAOIPUJJXRX-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c1cc(ccc1n3nnc2ccccc23)S(=O)(=O)Nc4cccc(c4)C(F)(F)F
Standard InChI
InChI=1S/C19H12F3N5O4S/c20-19(21,22)12-4-3-5-13(10-12)24-32(30,31)14-8-9-17(18(11-14)27(28)29)26-16-7-2-1-6-15(16)23-25-26/h1-11,24H
Stored Murcko scaffold
n1nn(-c2ccc(SNc3ccccc3)cc2)c4ccccc14

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
128.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
463.392 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.08
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 · 16953001