Structure of molecule 36899

Molecule card · MolClass #36899

14744199

14744199: 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
14744199Mitochondrial Fusion · compound_name
MolClass ID
36899
InChIKey
YCTRUIQPWXRQKK-UHFFFAOYSA-N
Canonical SMILES
CC(C)CN1C(N)=C(C(=O)NC1(=O))N(CC(C)C)C(=O)CSc3nnc2ccccn23
Standard InChI
InChI=1S/C20H27N7O3S/c1-12(2)9-26(16-17(21)27(10-13(3)4)19(30)22-18(16)29)15(28)11-31-20-24-23-14-7-5-6-8-25(14)20/h5-8,12-13H,9-11,21H2,1-4H3,(H,22,29,30)
Stored Murcko scaffold
n1nc2ccccn2c1SC[CH][N]C3=C[N][CH]N[CH]3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
151.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
445.54 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.543
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 14744199