Structure of molecule 32106

Molecule card · MolClass #32106

865466

865466: 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
865466Antifungal Pump Inhibitors · compound_name
865466Mitochondrial Fusion · compound_name
MolClass ID
32106
InChIKey
NULKNWNNTGSSHC-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C3C(=O)Nc1nc(C)nn1C3(c2ccccc2)
Standard InChI
InChI=1S/C15H16N4O3/c1-3-22-14(21)11-12(10-7-5-4-6-8-10)19-15(17-13(11)20)16-9(2)18-19/h4-8,11-12H,3H2,1-2H3,(H,16,17,18,20)
Stored Murcko scaffold
n1cnn2c1N[CH]CC2c3ccccc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
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
300.313 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.868
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 · 865466

  • Mitochondrial Fusion

    Dataset #19 · 865466