Structure of molecule 18403

Molecule card · MolClass #18403

1774772

1774772: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24800861Mitochondrial Fusion · compound_name
MolClass ID
18403
InChIKey
AOYBGADSRWIDOE-UHFFFAOYSA-N
Canonical SMILES
COc2cc3CCNC(c1cc(ccc1(O))[N+](=O)[O-])c3(cc2(OC))
Standard InChI
InChI=1S/C17H18N2O5/c1-23-15-7-10-5-6-18-17(12(10)9-16(15)24-2)13-8-11(19(21)22)3-4-14(13)20/h3-4,7-9,17-18,20H,5-6H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C2NCCc3ccccc32

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
93.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
330.336 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.012
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1774772

  • Mitochondrial Fusion

    Dataset #19 · 24800861