Molecule card · MolClass #11622

1026338

1026338: 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

MolClass ID: 11622
InChIKey: HCFWGTJOPSZOLK-UHFFFAOYSA-N
Canonical SMILES: Nc1nc(cc(n1)Cl)NCCO
Standard InChI: InChI=1S/C6H9ClN4O/c7-4-3-5(9-1-2-12)11-6(8)10-4/h3,12H,1-2H2,(H3,8,9,10,11)
Stored Murcko scaffold: n1cnccc1

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 01345#370
LOPAC 01098#750
636-26-0#2519
133762-82-0#2661
7627-38-5#3617
962-58-3#3718
56-04-2#3989
333-41-5#4609
66-75-1#4993
65-86-1#5787
1193-24-4#5851
133762-86-4#6048
3764-01-0#6272
133762-84-2#6532
41840-28-2#6807
56-05-3#7081
1023644#11615
1037664#11987
1917431#12998
1012945#13503

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 188.615 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.345; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1026338