Molecule card · MolClass #2220

KETOCONAZOLE

KETOCONAZOLE: 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: KETOCONAZOLECompound accumulation in C. elegans · compound_name
MolClass ID: 2220
InChIKey: XMAYWYJOQHXEEK-NASUQTAISA-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 Å²; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound accumulation in C. elegans
Dataset #4 · 0.89291266082947
BetaCell Transdifferentiation
Dataset #11 · 1157