Structure of molecule 9540

Molecule card · MolClass #9540

6604176

6604176: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
6604176P.falciparum Sensitivity · compound_name
6604176HSP90 PPI Inhibition · compound_name
46500354Antifungal Pump Inhibitors · compound_name
MolClass ID
9540
InChIKey
HQVHOQAKMCMIIM-HXUWFJFHSA-N
Canonical SMILES
Cc4c(C(=O)c2cccc1ccccc12)c6cccc5OCC(CN3CCOCC3)n4c56
Standard InChI
InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
Stored Murcko scaffold
O1c2cccc3c([CH]c4cccc5ccccc54)cn(c23)C(C1)CN6CCOCC6

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
43.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
426.508 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.385
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.

  • P.falciparum Sensitivity

    Dataset #8 · 6604176

  • HSP90 PPI Inhibition

    Dataset #9 · 6604176

  • Antifungal Pump Inhibitors

    Dataset #18 · 46500354