Structure of molecule 42260

Molecule card · MolClass #42260

24796019

24796019: 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
24796019Mitochondrial Fusion · compound_name
MolClass ID
42260
InChIKey
BIMFVHRQXBNIQS-VURMDHGXSA-N
Canonical SMILES
CCCSC2=NC(=Cc1ccc(o1)[N+](=O)[O-])C(=O)S2
Standard InChI
InChI=1S/C11H10N2O4S2/c1-2-5-18-11-12-8(10(14)19-11)6-7-3-4-9(17-7)13(15)16/h3-4,6H,2,5H2,1H3/b8-6-
Stored Murcko scaffold
N1=CS[CH]C1=Cc2occc2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
136.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
298.341 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.034
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 · 24796019