Structure of molecule 39202

Molecule card · MolClass #39202

14744849

14744849: 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
14744849Mitochondrial Fusion · compound_name
MolClass ID
39202
InChIKey
MXXVBSNCORNGPZ-UHFFFAOYSA-N
Canonical SMILES
COc3ccc(CCN1CC(=O)C(=C1(N))c2nc(C)cs2)cc3(OC)
Standard InChI
InChI=1S/C18H21N3O3S/c1-11-10-25-18(20-11)16-13(22)9-21(17(16)19)7-6-12-4-5-14(23-2)15(8-12)24-3/h4-5,8,10H,6-7,9,19H2,1-3H3
Stored Murcko scaffold
n1ccsc1C2=CN(C[CH]2)CCc3ccccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
105.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
359.444 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.052
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 · 14744849