Molecule card · MolClass #10065

3238593

3238593: 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: 3238593HSP90 PPI Inhibition · compound_name
MolClass ID: 10065
InChIKey: TZCJKWYHHDLAQP-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C3C1C=CC(O1)C3(C(=O)NCCCn2ccnc2)
Standard InChI: InChI=1S/C14H17N3O4/c18-13(16-4-1-6-17-7-5-15-8-17)11-9-2-3-10(21-9)12(11)14(19)20/h2-3,5,7-12H,1,4,6H2,(H,16,18)(H,19,20)
Stored Murcko scaffold: n1ccn(c1)CCCN[CH]C2CC3OC2C=C3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.57; 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 · 3238593