Structure of molecule 31579

Molecule card · MolClass #31579

17415093

17415093: 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
17415093Antifungal Pump Inhibitors · compound_name
17415093Mitochondrial Fusion · compound_name
MolClass ID
31579
InChIKey
MAVRQWRDRQLIBK-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C1=C(C)N(C)C(=O)C1(CC(=O)O)
Standard InChI
InChI=1S/C11H15NO5/c1-4-17-11(16)9-6(2)12(3)10(15)7(9)5-8(13)14/h7H,4-5H2,1-3H3,(H,13,14)
Stored Murcko scaffold
[N]1C=CC[CH]1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
83.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
241.241 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.55
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 · 17415093

  • Mitochondrial Fusion

    Dataset #19 · 17415093