Structure of molecule 48827

Molecule card · MolClass #48827

3716428

3716428: 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
3716428Mitochondrial Fusion · compound_name
MolClass ID
48827
InChIKey
MBZSVVDFZOWVIL-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c1cccc(c1)NC(=O)NC2CCCN2S(=O)(=O)c3ccc(cc3)Cl
Standard InChI
InChI=1S/C19H20ClN3O5S/c1-28-18(24)13-4-2-5-15(12-13)21-19(25)22-17-6-3-11-23(17)29(26,27)16-9-7-14(20)8-10-16/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H2,21,22,25)
Stored Murcko scaffold
S(c1ccccc1)N2CCCC2N[CH]Nc3ccccc3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
113.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
437.899 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.912
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 · 3716428