Structure of molecule 9516

Molecule card · MolClass #9516

9951033

9951033: 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
9951033P.falciparum Sensitivity · compound_name
6603703HSP90 PPI Inhibition · compound_name
26732628Antifungal Pump Inhibitors · compound_name
MolClass ID
9516
InChIKey
QLJOSZATCBCBDR-DFKUFRTHSA-N
Canonical SMILES
NCC1OC(Cc2c(O)c(O)ccc12)C45(CC3CC(CC(C3)C4)C5)
Standard InChI
InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1
Stored Murcko scaffold
O1Cc2ccccc2CC1C34CC5CC(CC(C5)C3)C4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
75.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
329.434 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.973
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 · 9951033

  • HSP90 PPI Inhibition

    Dataset #9 · 6603703

  • Antifungal Pump Inhibitors

    Dataset #18 · 26732628