Molecule card · MolClass #10517

1302330

1302330: 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: 1302330HSP90 PPI Inhibition · compound_name
MolClass ID: 10517
InChIKey: BHCXFIXVIVUZSU-UHFFFAOYSA-N
Canonical SMILES: CC4=C(NC(=O)c1cc(on1)c2ccccc2)C(=O)N(c3ccccc3)N4(C)
Standard InChI: InChI=1S/C21H18N4O3/c1-14-19(21(27)25(24(14)2)16-11-7-4-8-12-16)22-20(26)17-13-18(28-23-17)15-9-5-3-6-10-15/h3-13H,1-2H3,(H,22,26)
Stored Murcko scaffold: n1oc(cc1[CH]NC2=CNN([CH]2)c3ccccc3)-c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.639; 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 · 1302330