Structure of molecule 27844

Molecule card · MolClass #27844

845874

845874: 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
845874Antifungal Pump Inhibitors · compound_name
845874Mitochondrial Fusion · compound_name
MolClass ID
27844
InChIKey
PJMGVDKZHXIURV-UHFFFAOYSA-N
Canonical SMILES
O=C(O)CCN1NC(=O)C=CC1(=O)
Standard InChI
InChI=1S/C7H8N2O4/c10-5-1-2-6(11)9(8-5)4-3-7(12)13/h1-2H,3-4H2,(H,8,10)(H,12,13)
Stored Murcko scaffold
[N]1[CH]C=C[CH]N1

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
86.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
184.15 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.805
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 · 845874

  • Mitochondrial Fusion

    Dataset #19 · 845874