Structure of molecule 49377

Molecule card · MolClass #49377

24809971

24809971: 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
24809971Mitochondrial Fusion · compound_name
MolClass ID
49377
InChIKey
NTFHZYFLUJHLDT-UHFFFAOYSA-N
Canonical SMILES
CC(=O)Cc3nc(NC(=O)c1ccc(o1)c2cc(ccc2Cl)Cl)sn3
Standard InChI
InChI=1S/C16H11Cl2N3O3S/c1-8(22)6-14-19-16(25-21-14)20-15(23)13-5-4-12(24-13)10-7-9(17)2-3-11(10)18/h2-5,7H,6H2,1H3,(H,19,20,21,23)
Stored Murcko scaffold
n1sc(nc1)N[CH]c2oc(cc2)-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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
113.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.249 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.019
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 · 24809971