Structure of molecule 43722

Molecule card · MolClass #43722

24796360

24796360: 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
24796360Mitochondrial Fusion · compound_name
MolClass ID
43722
InChIKey
BMLJZTHBEJTMGL-UHFFFAOYSA-N
Canonical SMILES
NC(=O)c3c1CCCCc1sc3(NC(=O)CCCn2cnc(n2)[N+](=O)[O-])
Standard InChI
InChI=1S/C15H18N6O4S/c16-13(23)12-9-4-1-2-5-10(9)26-14(12)18-11(22)6-3-7-20-8-17-15(19-20)21(24)25/h8H,1-7H2,(H2,16,23)(H,18,22)
Stored Murcko scaffold
n1cnn(c1)CCC[CH]Nc2sc3c(c2)CCCC3

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
6
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
174.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
378.408 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.637
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 · 24796360