Structure of molecule 41230

Molecule card · MolClass #41230

24828695

24828695: 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
24828695Mitochondrial Fusion · compound_name
MolClass ID
41230
InChIKey
OWSQBOSBRUSBEQ-UHFFFAOYSA-N
Canonical SMILES
Cc2c(CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])sc[n+]2(CCCCS(=O)(=O)[O-])
Standard InChI
InChI=1S/C17H19N3O9S2/c1-12-16(30-11-18(12)5-2-3-7-31(26,27)28)4-6-29-17(21)13-8-14(19(22)23)10-15(9-13)20(24)25/h8-11H,2-7H2,1H3
Stored Murcko scaffold
O([CH]c1ccccc1)CCc2sc[nH+]c2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
210.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
473.48 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.927
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 · 24828695