Structure of molecule 29111

Molecule card · MolClass #29111

22412066

22412066: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
22412066Antifungal Pump Inhibitors · compound_name
22412066Mitochondrial Fusion · compound_name
MolClass ID
29111
InChIKey
NIAYDOWGZDIMJA-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C2=C(C(=O)OC)C1C(C)=CC(C)=CN1C(C(=O)OC)=C2(C(=O)OC)
Standard InChI
InChI=1S/C19H21NO8/c1-9-7-10(2)14-12(17(22)26-4)11(16(21)25-3)13(18(23)27-5)15(19(24)28-6)20(14)8-9/h7-8,14H,1-6H3
Stored Murcko scaffold
C=1C=CC2C=CC=CN2C1

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
108.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
391.373 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.9
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 · 22412066

  • Mitochondrial Fusion

    Dataset #19 · 22412066