Molecule card · MolClass #9951

3597695

3597695: 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: 3597695HSP90 PPI Inhibition · compound_name
MolClass ID: 9951
InChIKey: VNPQLQQGQYADEZ-UHFFFAOYSA-H
Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)Nc3ccc(c4cc(cc(c34)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Nc5ccc(cc5)C(=O)Nc6ccc(cc6)C(=O)Nc7ccc(c8cc(cc(c78)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Standard InChI: InChI=1S/C49H36N6O23S6/c56-45(50-29-9-1-27(2-10-29)47(58)54-37-17-19-39(81(67,68)69)35-21-33(79(61,62)63)23-41(43(35)37)83(73,74)75)25-5-13-31(14-6-25)52-49(60)53-32-15-7-26(8-16-32)46(57)51-30-11-3-28(4-12-30)48(59)55-38-18-20-40(82(70,71)72)36-22-34(80(64,65)66)24-42(44(36)38)84(76,77)78/h1-24H,(H,50,56)(H,51,57)(H,54,58)(H,55,59)(H2,52,53,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/p-6
Stored Murcko scaffold: c1ccc2c(c1)cccc2N[CH]c3ccc(cc3)N[CH]c4ccc(cc4)N[CH]Nc5ccc(cc5)[CH]Nc6ccc(cc6)[CH]Nc7cccc8ccccc87

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: 29; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 551.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1263.187 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.462; 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 · 3597695