Molecule card · MolClass #10095

3236321

3236321: 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: 3236321HSP90 PPI Inhibition · compound_name
MolClass ID: 10095
InChIKey: JIJUNVBLNUUGJC-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(O))C(Nc2ccccn2)c4ccc3ccc(C)nc3c4(O)
Standard InChI: InChI=1S/C24H23N3O4/c1-14-7-8-15-9-10-17(23(28)22(15)26-14)21(27-20-6-4-5-11-25-20)16-12-18(30-2)24(29)19(13-16)31-3/h4-13,21,28-29H,1-3H3,(H,25,27)
Stored Murcko scaffold: n1ccccc1NC(c2ccccc2)c3ccc4cccnc4c3

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.

828341#10671
14737227#43841
14739171#43920
Oc1c(ccc2cccnc12)C(Nc1ccccn1)c1ccc(cc1)C(F)(F)F#151179

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.597; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 3236321