Structure of molecule 43214

Molecule card · MolClass #43214

17516569

17516569: 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
17516569Mitochondrial Fusion · compound_name
MolClass ID
43214
InChIKey
PVWFMXQJMYHOAI-UHFFFAOYSA-N
Canonical SMILES
OC(c1cccc(c1)[N+](=O)[O-])=C(C(=Nc3cccc2ccccc23)[S-])[n+]4ccccc4
Standard InChI
InChI=1S/C24H17N3O3S/c28-23(18-10-6-11-19(16-18)27(29)30)22(26-14-4-1-5-15-26)24(31)25-21-13-7-9-17-8-2-3-12-20(17)21/h1-16H,(H-,25,28,31)
Stored Murcko scaffold
N(=CC(=Cc1ccccc1)[n+]2ccccc2)c3cccc4ccccc34

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
79.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
427.477 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.512
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 · 17516569