Structure of molecule 36119

Molecule card · MolClass #36119

24820484

24820484: 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
24820484Mitochondrial Fusion · compound_name
MolClass ID
36119
InChIKey
HTQPNFPOZPISAD-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C3CC(CN2C=C(C#N)C(=O)N(C)C2(=O))ON3(C)
Standard InChI
InChI=1S/C18H20N4O4/c1-20-17(23)13(9-19)10-22(18(20)24)11-15-8-16(21(2)26-15)12-4-6-14(25-3)7-5-12/h4-7,10,15-16H,8,11H2,1-3H3
Stored Murcko scaffold
[N]1[CH]C=CN([CH]1)CC2ONC(c3ccccc3)C2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
86.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.376 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.523
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 · 24820484