Molecule card · MolClass #9223

Itraconazole

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

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: ItraconazoleBlood Brain Barrier · compound_name
MolClass ID: 9223
InChIKey: VHVPQPYKVGDNFY-DKYCYSLVSA-N
Canonical SMILES: CCC(C)N7NCN(c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)OCC5COC(Cn4cncn4)(O5)c6ccc(cc6Cl)Cl)C7(=O)
Standard InChI: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31-,35-/m1/s1
Stored Murcko scaffold: n1cnn(c1)CC2(OCC(O2)COc3ccc(cc3)N4CCN(c5ccc(cc5)N6C=NN[CH]6)CC4)c7ccccc7

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 705.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.058; 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.

Blood Brain Barrier
Dataset #7 · Itraconazole