Molecule card · MolClass #10004

3242983

3242983: 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: 3242983HSP90 PPI Inhibition · compound_name
MolClass ID: 10004
InChIKey: TZJIPJWKVRVWBR-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)NC(=O)N(CCN2CCOCC2)Cc4ccc3c(CCCN3(CC))c4
Standard InChI: InChI=1S/C27H38N4O3/c1-3-30-13-5-6-23-20-22(7-12-26(23)30)21-31(15-14-29-16-18-33-19-17-29)27(32)28-24-8-10-25(11-9-24)34-4-2/h7-12,20H,3-6,13-19,21H2,1-2H3,(H,28,32)
Stored Murcko scaffold: O1CCN(CC1)CCN([CH]Nc2ccccc2)Cc3ccc4NCCCc4c3

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.

No other molecules currently have this stored scaffold.

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.515; 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 · 3242983