Molecule card · MolClass #2050

Terconazole

Terconazole: 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: TerconazoleFlucanozole Synergizer · compound_name
MolClass ID: 2050
InChIKey: BLSQLHNBWJLIBQ-OZXSUGGESA-N
Canonical SMILES: CC(C)N1CCN(CC1)c2ccc(cc2)OCC4COC(Cn3cncn3)(O4)c5ccc(cc5Cl)Cl
Standard InChI: InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1
Stored Murcko scaffold: n1cnn(c1)CC2(OCC(O2)COc3ccc(cc3)N4CCNCC4)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.

CC(C)N1CCN(CC1)c1ccc(OCC2COC(Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1#155395

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: 64.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.65; 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 · Terconazole