Structure of molecule 42987

Molecule card · MolClass #42987

17512212

17512212: 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
17512212Mitochondrial Fusion · compound_name
MolClass ID
42987
InChIKey
JBWOKXKILRGHHC-KEBDBYFISA-N
Canonical SMILES
CCOC(=O)c3c1CCN(C)Cc1sc3(N=Cc2cccc(C)c2(O))
Standard InChI
InChI=1S/C19H22N2O3S/c1-4-24-19(23)16-14-8-9-21(3)11-15(14)25-18(16)20-10-13-7-5-6-12(2)17(13)22/h5-7,10,22H,4,8-9,11H2,1-3H3/b20-10+
Stored Murcko scaffold
N(=Cc1ccccc1)c2sc3c(c2)CCNC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
90.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
358.456 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.278
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 · 17512212