Structure of molecule 48708

Molecule card · MolClass #48708

24797261

24797261: 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
24797261Mitochondrial Fusion · compound_name
MolClass ID
48708
InChIKey
PGKLNIRBCLXTFX-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)NC(NNC(=O)CCn2cc(cn2)[N+](=O)[O-])=S
Standard InChI
InChI=1S/C14H16N6O4S/c1-24-12-4-2-3-10(7-12)16-14(25)18-17-13(21)5-6-19-9-11(8-15-19)20(22)23/h2-4,7-9H,5-6H2,1H3,(H,17,21)(H2,16,18,25)
Stored Murcko scaffold
n1cccn1CC[CH]NN[CH]Nc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
155.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
364.381 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.024
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 · 24797261