Structure of molecule 48220

Molecule card · MolClass #48220

17411473

17411473: 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
17411473Mitochondrial Fusion · compound_name
MolClass ID
48220
InChIKey
MNPLIUSEUITYQS-UHFFFAOYSA-N
Canonical SMILES
O=C2C=CC(=CN2(Cc1ccc(c(c1)Cl)Cl))NS(=O)(=O)c3ccc(cc3)Cl
Standard InChI
InChI=1S/C18H13Cl3N2O3S/c19-13-2-5-15(6-3-13)27(25,26)22-14-4-8-18(24)23(11-14)10-12-1-7-16(20)17(21)9-12/h1-9,11,22H,10H2
Stored Murcko scaffold
S(NC=1C=C[CH]N(C1)Cc2ccccc2)c3ccccc3

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
74.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
443.733 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.623
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 · 17411473