Structure of molecule 33092

Molecule card · MolClass #33092

17388588

17388588: 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
17388588Antifungal Pump Inhibitors · compound_name
17388588Mitochondrial Fusion · compound_name
MolClass ID
33092
InChIKey
WLNCPPNQUCBZBQ-UHFFFAOYSA-N
Canonical SMILES
Cc2cccnc2(NC(=O)Cn1nc(C)c(c1(C))[N+](=O)[O-])
Standard InChI
InChI=1S/C13H15N5O3/c1-8-5-4-6-14-13(8)15-11(19)7-17-10(3)12(18(20)21)9(2)16-17/h4-6H,7H2,1-3H3,(H,14,15,19)
Stored Murcko scaffold
n1ccccc1N[CH]Cn2nccc2

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
4
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
102.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
289.29 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.671
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 · 17388588

  • Mitochondrial Fusion

    Dataset #19 · 17388588