Structure of molecule 38161

Molecule card · MolClass #38161

24783565

24783565: 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
24783565Mitochondrial Fusion · compound_name
MolClass ID
38161
InChIKey
GRDAJYRTANTXAI-UHFFFAOYSA-N
Canonical SMILES
CCCN1CNC3=C(C1)C(=O)NC(N3(c2ccc(cc2)Cl))=S
Standard InChI
InChI=1S/C15H17ClN4OS/c1-2-7-19-8-12-13(17-9-19)20(15(22)18-14(12)21)11-5-3-10(16)4-6-11/h3-6,17H,2,7-9H2,1H3,(H,18,21,22)
Stored Murcko scaffold
c1ccc(cc1)N2[CH]N[CH]C3=C2NCNC3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
79.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
336.841 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.061
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 · 24783565