Molecule card · MolClass #24523

3577-0039

3577-0039: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 3577-0039Compound aggregation · compound_name
MolClass ID: 24523
InChIKey: VYOYTIDHHQHZSM-UHFFFAOYSA-N
Canonical SMILES: COCc1c(nnn1c2nonc2(N))C(=O)OC
Standard InChI: InChI=1S/C8H10N6O4/c1-16-3-4-5(8(15)17-2)10-13-14(4)7-6(9)11-18-12-7/h3H2,1-2H3,(H2,9,11)
Stored Murcko scaffold: n1nn(cc1)-c2nonc2

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.

8006-7191#24945
4240875#35783
4245524#35862
24823480#35870
4245670#36026
844935#36094
4248366#36247

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 131.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.203 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.008; 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.

Compound aggregation
Dataset #16 · 3577-0039