Structure of molecule 35134

Molecule card · MolClass #35134

17433795

17433795: 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
17433795Antifungal Pump Inhibitors · compound_name
17433795Mitochondrial Fusion · compound_name
MolClass ID
35134
InChIKey
WUUWZNYCOIKROK-UHFFFAOYSA-N
Canonical SMILES
Cn1nc(nc1Sc2ccc(cc2)Cl)[N+](=O)[O-]
Standard InChI
InChI=1S/C9H7ClN4O2S/c1-13-9(11-8(12-13)14(15)16)17-7-4-2-6(10)3-5-7/h2-5H,1H3
Stored Murcko scaffold
n1cnc(Sc2ccccc2)[nH]1

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
99.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
270.697 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.942
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 · 17433795

  • Mitochondrial Fusion

    Dataset #19 · 17433795