Molecule card · MolClass #33456

24821097

24821097: 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: 24821097Antifungal Pump Inhibitors · compound_name
MolClass ID: 33456
InChIKey: BNXJYNKMIAFMGY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(C#N)c2ccc(nn2)Cl
Standard InChI: InChI=1S/C13H10ClN3O/c1-18-10-4-2-9(3-5-10)11(8-15)12-6-7-13(14)17-16-12/h2-7,11H,1H3
Stored Murcko scaffold: n1nc(ccc1)Cc2ccccc2

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.

24820229#28224
24818409#30747
24819948#41919
24818418#42130
24817617#42132
24819226#44177
14733063#46244
24818412#46375

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.691 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.86; 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.

Antifungal Pump Inhibitors
Dataset #18 · 24821097