Structure of molecule 1659

Molecule card · MolClass #1659

Ketoconazole

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

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
KetoconazoleFlucanozole Synergizer · compound_name
KetoconazoleBlood Brain Barrier · compound_name
456201P.falciparum Sensitivity · compound_name
103169669Liver Toxcicity · compound_name
MolClass ID
1659
InChIKey
XMAYWYJOQHXEEK-OZXSUGGESA-N
Canonical SMILES
CC(=O)N1CCN(CC1)c2ccc(cc2)OCC4COC(Cn3ccnc3)(O4)c5ccc(cc5Cl)Cl
Standard InChI
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
Stored Murcko scaffold
n1ccn(c1)CC2(OCC(O2)COc3ccc(cc3)N4CC[N]CC4)c5ccccc5

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
69.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
531.432 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.082
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.

  • Flucanozole Synergizer

    Dataset #3 · Ketoconazole

  • Blood Brain Barrier

    Dataset #7 · Ketoconazole

  • P.falciparum Sensitivity

    Dataset #8 · 456201

  • Liver Toxcicity

    Dataset #17 · 103169669