Structure of molecule 31676

Molecule card · MolClass #31676

24819111

24819111: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
24819111Antifungal Pump Inhibitors · compound_name
24819111Mitochondrial Fusion · compound_name
MolClass ID
31676
InChIKey
YXSNCHAOAYRKCF-UHFFFAOYSA-N
Canonical SMILES
c1ccc(cc1)Cn2nc(nc2Br)Br
Standard InChI
InChI=1S/C9H7Br2N3/c10-8-12-9(11)14(13-8)6-7-4-2-1-3-5-7/h1-5H,6H2
Stored Murcko scaffold
n1cnn(c1)Cc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
30.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
316.979 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.38
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 · 24819111

  • Mitochondrial Fusion

    Dataset #19 · 24819111