Structure of molecule 33893

Molecule card · MolClass #33893

24784450

24784450: 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
24784450Antifungal Pump Inhibitors · compound_name
24784450Mitochondrial Fusion · compound_name
MolClass ID
33893
InChIKey
YCENLXBLWYCPOO-VGOFMYFVSA-N
Canonical SMILES
CC(Cn1cnc(n1)[N+](=O)[O-])=NNC(=O)c2ccc(O)cc2(O)
Standard InChI
InChI=1S/C12H12N6O5/c1-7(5-17-6-13-12(16-17)18(22)23)14-15-11(21)9-3-2-8(19)4-10(9)20/h2-4,6,19-20H,5H2,1H3,(H,15,21)/b14-7+
Stored Murcko scaffold
n1cnn(c1)CC=NN[CH]c2ccccc2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
155.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
320.261 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.084
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 · 24784450

  • Mitochondrial Fusion

    Dataset #19 · 24784450