Molecule card · MolClass #10301

2945463

2945463: 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: 2945463HSP90 PPI Inhibition · compound_name
MolClass ID: 10301
InChIKey: YNUUDCQPCKDRPX-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc3nc(N)nc(Nc2ccccc2)n3
Standard InChI: InChI=1S/C18H24N6O2/c1-2-26-16(25)13-7-6-10-24(11-13)12-15-21-17(19)23-18(22-15)20-14-8-4-3-5-9-14/h3-5,8-9,13H,2,6-7,10-12H2,1H3,(H3,19,20,21,22,23)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)CN3CCCCC3

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.

2950692#10296
893547#10622

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 106.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.25; 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 · 2945463