Structure of molecule 35801

Molecule card · MolClass #35801

24795372

24795372: 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
24795372Mitochondrial Fusion · compound_name
MolClass ID
35801
InChIKey
RLWNKZWODGKBMB-UHFFFAOYSA-N
Canonical SMILES
O=C4C(c1ccco1)=[N+]([O-])c2ccccc2N4(OCc3ccccc3[N+](=O)[O-])
Standard InChI
InChI=1S/C19H13N3O6/c23-19-18(17-10-5-11-27-17)20(24)15-8-3-4-9-16(15)21(19)28-12-13-6-1-2-7-14(13)22(25)26/h1-11H,12H2
Stored Murcko scaffold
o1cccc1C=2[CH]N(OCc3ccccc3)c4ccccc4[NH+]2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
111.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
379.324 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.339
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 · 24795372