Molecule card · MolClass #10480

1917188

1917188: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 1917188HSP90 PPI Inhibition · compound_name
MolClass ID: 10480
InChIKey: WJGPDDMXNBMVLR-UHFFFAOYSA-N
Canonical SMILES: CCCCCn3c(N)c(C(=O)NCCN1CCOCC1)c2nc4ccccc4(nc23)
Standard InChI: InChI=1S/C22H30N6O2/c1-2-3-6-10-28-20(23)18(22(29)24-9-11-27-12-14-30-15-13-27)19-21(28)26-17-8-5-4-7-16(17)25-19/h4-5,7-8H,2-3,6,9-15,23H2,1H3,(H,24,29)
Stored Murcko scaffold: n1c2ccccc2nc3c1[nH]cc3[CH]NCCN4CCOCC4

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.

1912725#10481
659309#10944

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.035; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 1917188