Structure of molecule 29970

Molecule card · MolClass #29970

22414213

22414213: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
22414213Antifungal Pump Inhibitors · compound_name
22414213Mitochondrial Fusion · compound_name
MolClass ID
29970
InChIKey
CLOOKNPQGZNJID-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c1cc(nn1(C))C(=O)n2cc(cn2)Cl
Standard InChI
InChI=1S/C11H11ClN4O3/c1-3-19-11(18)9-4-8(14-15(9)2)10(17)16-6-7(12)5-13-16/h4-6H,3H2,1-2H3
Stored Murcko scaffold
n1cccn1[CH]c2n[nH]cc2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
79.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
282.683 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.518
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 22414213

  • Mitochondrial Fusion

    Dataset #19 · 22414213