Molecule card · MolClass #8901

320-67-2

320-67-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 9444P.falciparum Sensitivity · compound_name
9444HSP90 PPI Inhibition · compound_name
103555920Liver Toxcicity · compound_name
56320704Antifungal Pump Inhibitors · compound_name
MolClass ID: 8901
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-N
Canonical SMILES: NC=1N=CN(C(=O)N=1)C2OC(CO)C(O)C2(O)
Standard InChI: InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1
Stored Murcko scaffold: N1=CN=CN([CH]1)C2OCCC2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.205 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.892; 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.

Ames Categorization
Dataset #6 · 320-67-2
P.falciparum Sensitivity
Dataset #8 · 9444
HSP90 PPI Inhibition
Dataset #9 · 9444
Liver Toxcicity
Dataset #17 · 103555920
Antifungal Pump Inhibitors
Dataset #18 · 56320704