Molecule card · MolClass #10801

666419

666419: 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: 666419HSP90 PPI Inhibition · compound_name
MolClass ID: 10801
InChIKey: QRVMQIUAEISBOS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N2CCN(CC2)Cc4nc(N)nc(Nc3ccc(C)c(c3)Cl)n4
Standard InChI: InChI=1S/C22H26ClN7O/c1-15-3-4-16(13-19(15)23)25-22-27-20(26-21(24)28-22)14-29-9-11-30(12-10-29)17-5-7-18(31-2)8-6-17/h3-8,13H,9-12,14H2,1-2H3,(H3,24,25,26,27,28)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)CN3CCN(c4ccccc4)CC3

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.

667360#10775
667006#10782
666749#10790
666710#10793
666635#10797
666494#10799
666367#10802
666183#10806
666181#10807
666151#10811
666042#10815
665945#10818
665928#10819
665892#10820

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.942 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.284; 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 · 666419