Structure of molecule 31532

Molecule card · MolClass #31532

24805609

24805609: 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
24805609Antifungal Pump Inhibitors · compound_name
24805609Mitochondrial Fusion · compound_name
MolClass ID
31532
InChIKey
LZBVOGQYFJXVRF-UHFFFAOYSA-N
Canonical SMILES
CC(=O)N(C)c1nc(N)n(n1)c2ccccc2
Standard InChI
InChI=1S/C11H13N5O/c1-8(17)15(2)11-13-10(12)16(14-11)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,12,13,14)
Stored Murcko scaffold
n1cnn(c1)-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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
77.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
231.254 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.86
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 · 24805609

  • Mitochondrial Fusion

    Dataset #19 · 24805609