Structure of molecule 36201

Molecule card · MolClass #36201

24781896

24781896: 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
24781896Mitochondrial Fusion · compound_name
MolClass ID
36201
InChIKey
GTTHIPGVEHATOH-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(CN2C=4NCN(CCc1ccccc1)CC=4(C(=O)N=C2S3))
Standard InChI
InChI=1S/C18H22N4OS/c1-18(2)11-22-15-14(16(23)20-17(22)24-18)10-21(12-19-15)9-8-13-6-4-3-5-7-13/h3-7,19H,8-12H2,1-2H3
Stored Murcko scaffold
N=1[CH]C2=C(NCN(C2)CCc3ccccc3)N4C1SCC4

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
73.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.46 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.447
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 · 24781896