Structure of molecule 45261

Molecule card · MolClass #45261

17411895

17411895: 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
17411895Mitochondrial Fusion · compound_name
MolClass ID
45261
InChIKey
POVBSAUKZRXNRS-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c3c1CCCc1sc3(NC(=O)Cn2cc(cn2)[N+](=O)[O-])
Standard InChI
InChI=1S/C15H16N4O5S/c1-2-24-15(21)13-10-4-3-5-11(10)25-14(13)17-12(20)8-18-7-9(6-16-18)19(22)23/h6-7H,2-5,8H2,1H3,(H,17,20)
Stored Murcko scaffold
n1cccn1C[CH]Nc2sc3c(c2)CCC3

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
144.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
364.378 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.527
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 · 17411895