Molecule card · MolClass #24564

8010-7237

8010-7237: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 8010-7237Compound aggregation · compound_name
MolClass ID: 24564
InChIKey: DLBULWVAUWEGND-UHFFFAOYSA-N
Canonical SMILES: COc1nc(nc(n1)OCCCl)OC
Standard InChI: InChI=1S/C7H10ClN3O3/c1-12-5-9-6(13-2)11-7(10-5)14-4-3-8/h3-4H2,1-2H3
Stored Murcko scaffold: n1cncnc1

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.

LOPAC 00689#54
SIMAZINE#2285
1007-28-9#2404
542-02-9#2414
108-78-1#2419
139-40-2#2568
87-90-1#2776
1912-24-9#2974
2163-68-0#3469
6190-65-4#4301
3397-62-4#4984
2782-57-2#5957
839-90-7#5977
1025-15-6#6158
7673-09-8#8191
644401#11134
1913344#11469
1052973#11594
1986026#16012
1986482#17440

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 219.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.593; 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 · 8010-7237