Structure of molecule 30674

Molecule card · MolClass #30674

14741369

14741369: 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
14741369Antifungal Pump Inhibitors · compound_name
14741369Mitochondrial Fusion · compound_name
MolClass ID
30674
InChIKey
GLNOEBMIGPQJNN-TZLBIFBXSA-N
Canonical SMILES
CCOC(O)=C1C(C)=NC2(O)(c3ccccc3(C(=O)C12(O)))
Standard InChI
InChI=1S/C15H15NO5/c1-3-21-13(18)11-8(2)16-15(20)10-7-5-4-6-9(10)12(17)14(11,15)19/h4-7,18-20H,3H2,1-2H3/b13-11+/t14-,15+/m0/s1
Stored Murcko scaffold
N1=C[CH]C2[CH]c3ccccc3C12

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
99.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
289.284 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.785
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 · 14741369

  • Mitochondrial Fusion

    Dataset #19 · 14741369