Molecule card · MolClass #10270

2981336

2981336: 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: 2981336HSP90 PPI Inhibition · compound_name
MolClass ID: 10270
InChIKey: NVIDTYXZJHTAHL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)Nc4nc(N)nc(CN2CCN(CC2)c3ccccn3)n4
Standard InChI: InChI=1S/C20H24N8O/c1-29-16-7-5-15(6-8-16)23-20-25-17(24-19(21)26-20)14-27-10-12-28(13-11-27)18-4-2-3-9-22-18/h2-9H,10-14H2,1H3,(H3,21,23,24,25,26)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)CN3CCN(c4ncccc4)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.

1259207#10535
666801#10788
666078#10813

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 105.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.912; 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 · 2981336