Structure of molecule 28343

Molecule card · MolClass #28343

22414263

22414263: 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
22414263Antifungal Pump Inhibitors · compound_name
22414263Mitochondrial Fusion · compound_name
MolClass ID
28343
InChIKey
GZGWASQYURNJLM-HUUCEWRRSA-N
Canonical SMILES
CCOC(=O)N2C=CC(C)=CC1C(C(=O)N12)N3C(=O)c4ccccc4(C3(=O))
Standard InChI
InChI=1S/C19H17N3O5/c1-3-27-19(26)20-9-8-11(2)10-14-15(18(25)22(14)20)21-16(23)12-6-4-5-7-13(12)17(21)24/h4-10,14-15H,3H2,1-2H3/t14-,15-/m1/s1
Stored Murcko scaffold
[N]1C=CC=CC2N1[CH]C2n3cc4ccccc4c3

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
8
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
87.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
367.356 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.454
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 22414263

  • Mitochondrial Fusion

    Dataset #19 · 22414263