Molecule card · MolClass #10802

666367

666367: 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: 666367HSP90 PPI Inhibition · compound_name
MolClass ID: 10802
InChIKey: AKXNIYXCYNMVJZ-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(Nc3nc(N)nc(CN1CCN(CC1)c2ccccc2(F))n3)
Standard InChI: InChI=1S/C21H24FN7O/c1-30-18-9-5-3-7-16(18)24-21-26-19(25-20(23)27-21)14-28-10-12-29(13-11-28)17-8-4-2-6-15(17)22/h2-9H,10-14H2,1H3,(H3,23,24,25,26,27)
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
666419#10801
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: 409.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.597; 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 · 666367