Molecule card · MolClass #11146

584305

584305: 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: 584305HSP90 PPI Inhibition · compound_name
MolClass ID: 11146
InChIKey: QQGVTDPRZBRSMM-UHFFFAOYSA-N
Canonical SMILES: O=C(NCc1ccccn1)Nc2cccc(c2)NC(=O)NCc3ccccn3
Standard InChI: InChI=1S/C20H20N6O2/c27-19(23-13-17-6-1-3-10-21-17)25-15-8-5-9-16(12-15)26-20(28)24-14-18-7-2-4-11-22-18/h1-12H,13-14H2,(H2,23,25,27)(H2,24,26,28)
Stored Murcko scaffold: n1ccccc1CN[CH]Nc2cccc(c2)N[CH]NCc3ncccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.904; 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 · 584305