Structure of molecule 33800

Molecule card · MolClass #33800

17504712

17504712: 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
17504712Antifungal Pump Inhibitors · compound_name
17504712Mitochondrial Fusion · compound_name
MolClass ID
33800
InChIKey
TYUBJLWGEXUZJJ-MKMNVTDBSA-N
Canonical SMILES
Cc3no[n+]([O-])c3(COc1ccc(cc1)C=Nn2nnnc2(N))
Standard InChI
InChI=1S/C12H12N8O3/c1-8-11(20(21)23-16-8)7-22-10-4-2-9(3-5-10)6-14-19-12(13)15-17-18-19/h2-6H,7H2,1H3,(H2,13,15,18)/b14-6+
Stored Murcko scaffold
n1ncn(n1)N=Cc2ccc(OCc3cno[nH+]3)cc2

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
5
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
144.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
316.276 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.245
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 · 17504712

  • Mitochondrial Fusion

    Dataset #19 · 17504712