Structure of molecule 29278

Molecule card · MolClass #29278

858301

858301: 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
858301Antifungal Pump Inhibitors · compound_name
858301Mitochondrial Fusion · compound_name
MolClass ID
29278
InChIKey
QQXDXTIOCQBAMM-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(C)n(n1)C2=CC(=O)N(C)C(=O)N2(C)
Standard InChI
InChI=1S/C11H14N4O2/c1-7-5-8(2)15(12-7)9-6-10(16)14(4)11(17)13(9)3/h5-6H,1-4H3
Stored Murcko scaffold
n1cnc(cc1)-n2nccc2

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
58.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
234.255 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.459
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 · 858301

  • Mitochondrial Fusion

    Dataset #19 · 858301