Molecule card · MolClass #10894

663107

663107: 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: 663107HSP90 PPI Inhibition · compound_name
MolClass ID: 10894
InChIKey: NTCQSXAUZFGYTL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1cnc(nc1(NC))n2nc(C)cc2(C)
Standard InChI: InChI=1S/C13H17N5O2/c1-5-20-12(19)10-7-15-13(16-11(10)14-4)18-9(3)6-8(2)17-18/h6-7H,5H2,1-4H3,(H,14,15,16)
Stored Murcko scaffold: n1cccnc1-n2nccc2

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.

Epirizole#1405
663249#10887
662721#10901
1911224#15466
24836119#29850
24824500#30029
24820247#33359
22412081#33711
14733105#39071
22413891#39252
24819751#44191
22413464#47480

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: 81.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.307 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.177; 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.

HSP90 PPI Inhibition
Dataset #9 · 663107