Molecule card · MolClass #10775

667360

667360: 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: 667360HSP90 PPI Inhibition · compound_name
MolClass ID: 10775
InChIKey: NKJNSZPPIVCXKQ-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(Nc3nc(N)nc(CN1CCN(CC1)c2ccccc2)n3)
Standard InChI: InChI=1S/C21H25N7O/c1-29-18-10-6-5-9-17(18)23-21-25-19(24-20(22)26-21)15-27-11-13-28(14-12-27)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H3,22,23,24,25,26)
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.

667006#10782
666749#10790
666710#10793
666635#10797
666494#10799
666419#10801
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: 391.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.436; 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.

HSP90 PPI Inhibition
Dataset #9 · 667360