Structure of molecule 31076

Molecule card · MolClass #31076

22413546

22413546: 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
22413546Antifungal Pump Inhibitors · compound_name
22413546Mitochondrial Fusion · compound_name
MolClass ID
31076
InChIKey
JVZASMHLKUXMCN-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(c(c1)OC)C3C(C#N)=C(N)Nc2onc(c23)C(C)(C)C
Standard InChI
InChI=1S/C19H22N4O3/c1-19(2,3)16-15-14(11-7-6-10(24-4)8-13(11)25-5)12(9-20)17(21)22-18(15)26-23-16/h6-8,14,22H,21H2,1-5H3
Stored Murcko scaffold
n1oc2NC=CC(c3ccccc3)c2c1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
106.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
354.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.178
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 · 22413546

  • Mitochondrial Fusion

    Dataset #19 · 22413546