Structure of molecule 33023

Molecule card · MolClass #33023

14736165

14736165: 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
14736165Antifungal Pump Inhibitors · compound_name
14736165Mitochondrial Fusion · compound_name
MolClass ID
33023
InChIKey
ZIJVAFAOGXCOHO-PFONDFGASA-N
Canonical SMILES
CCOC(=O)C(C#N)=C1C=CN(C=N1)c2ccc(C)cc2
Standard InChI
InChI=1S/C16H15N3O2/c1-3-21-16(20)14(10-17)15-8-9-19(11-18-15)13-6-4-12(2)5-7-13/h4-9,11H,3H2,1-2H3/b15-14-
Stored Murcko scaffold
N=1[CH]C=CN(C1)c2ccccc2

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
65.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
281.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.865
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 · 14736165

  • Mitochondrial Fusion

    Dataset #19 · 14736165