Molecule card · MolClass #9819

6399289

6399289: 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: 6399289HSP90 PPI Inhibition · compound_name
MolClass ID: 9819
InChIKey: CSPIUSACYPPDGM-SWBGWLMHSA-N
Canonical SMILES: CC=1C=NNC(NCCCN3CCN(CCCNC(NN=CC(C)=NNC(NCCCN2CCN(CCCNC(NN=1)=S)CC2)=S)=S)CC3)=S
Standard InChI: InChI=1S/C30H56N16S4/c1-25-23-35-39-27(47)31-7-3-11-43-15-17-44(18-16-43)12-4-8-32-28(48)40-36-24-26(2)38-42-30(50)34-10-6-14-46-21-19-45(20-22-46)13-5-9-33-29(49)41-37-25/h23-24H,3-22H2,1-2H3,(H2,31,39,47)(H2,32,40,48)(H2,33,41,49)(H2,34,42,50)/b35-23-,36-24-,37-25?,38-26?
Stored Murcko scaffold: N1=CC=NN[CH]NCCCN2CCN(CC2)CCCN[CH]NN=CC=NN[CH]NCCCN3CCN(CC3)CCCN[CH]N1

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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 287 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 769.138 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.95; 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 · 6399289