Structure of molecule 11206

Molecule card · MolClass #11206

80733

80733: 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
80733HSP90 PPI Inhibition · compound_name
MolClass ID
11206
InChIKey
KDVDMQVITMTCAH-UHFFFAOYSA-N
Canonical SMILES
O=C2c4ccc5c7ccc8C(=O)c1cc(ccc1c9ccc(c6ccc(c3ccc(cc23)[N+](=O)[O-])c4c56)c7c89)[N+](=O)[O-]
Standard InChI
InChI=1S/C34H14N2O6/c37-33-25-11-9-23-24-10-12-26-32-20(18-4-2-16(36(41)42)14-28(18)34(26)38)6-8-22(30(24)32)21-7-5-19(31(25)29(21)23)17-3-1-15(35(39)40)13-27(17)33/h1-14H
Stored Murcko scaffold
c1ccc2c(c1)cc3ccc4c5ccc6cc7ccccc7c8ccc(c9ccc2c3c49)c5c68

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
120.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
546.486 g/mol
CDK 2.12 · 2026-08-19
XLogP
9.14
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 · 80733