Structure of molecule 48939

Molecule card · MolClass #48939

24833534

24833534: 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
24833534Mitochondrial Fusion · compound_name
MolClass ID
48939
InChIKey
BASPMAMBCGQWQO-UHFFFAOYSA-N
Canonical SMILES
CC2CCc3c(C#N)c(NC(=O)COC(=O)c1ccc(O)cc1)sc3(C2)
Standard InChI
InChI=1S/C19H18N2O4S/c1-11-2-7-14-15(9-20)18(26-16(14)8-11)21-17(23)10-25-19(24)12-3-5-13(22)6-4-12/h3-6,11,22H,2,7-8,10H2,1H3,(H,21,23)
Stored Murcko scaffold
O([CH]c1ccccc1)C[CH]Nc2sc3c(c2)CCCC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
127.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.424 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.473
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 · 24833534