Molecule card · MolClass #10250

2998398

2998398: 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: 2998398HSP90 PPI Inhibition · compound_name
MolClass ID: 10250
InChIKey: BAJDJSODTWZFSS-UHFFFAOYSA-N
Canonical SMILES: Nc4c(C(=O)NCC1CCCO1)c2nc5ccccc5(nc2n4(c3ccccc3))
Standard InChI: InChI=1S/C22H21N5O2/c23-20-18(22(28)24-13-15-9-6-12-29-15)19-21(27(20)14-7-2-1-3-8-14)26-17-11-5-4-10-16(17)25-19/h1-5,7-8,10-11,15H,6,9,12-13,23H2,(H,24,28)
Stored Murcko scaffold: n1c2ccccc2nc3c1c([CH]NCC4OCCC4)cn3-c5ccccc5

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.

2999554#10234
659067#10952

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.582; 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 · 2998398