Structure of molecule 9551

Molecule card · MolClass #9551

6518171

6518171: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
6518171P.falciparum Sensitivity · compound_name
MolClass ID
9551
InChIKey
QTQMRBZOBKYXCG-MHZLTWQESA-N
Canonical SMILES
CN(CCOc1ccc(cc1)CC(Nc2ccccc2C(=O)c3ccccc3)C(O)=O)c4ccccn4
Standard InChI
InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
Stored Murcko scaffold
n1ccccc1NCCOc2ccc(cc2)CCNc3ccccc3[CH]c4ccccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
91.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
495.57 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.25
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 · 6518171