Structure of molecule 11039

Molecule card · MolClass #11039

651025

651025: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
651025HSP90 PPI Inhibition · compound_name
848576Antifungal Pump Inhibitors · compound_name
MolClass ID
11039
InChIKey
CRPJFFCFQDTCKF-UHFFFAOYSA-N
Canonical SMILES
CCCN2CC=C3C(C#N)=C(N)C(C#N)(C#N)C(c1cc(ccc1(OC))OC)C3(C2)
Standard InChI
InChI=1S/C23H25N5O2/c1-4-8-28-9-7-16-18(11-24)22(27)23(13-25,14-26)21(19(16)12-28)17-10-15(29-2)5-6-20(17)30-3/h5-7,10,19,21H,4,8-9,12,27H2,1-3H3
Stored Murcko scaffold
c1ccc(cc1)C2CC=CC3=CCNCC32

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
119.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.478 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.938
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 · 651025

  • Antifungal Pump Inhibitors

    Dataset #18 · 848576