Molecule card · MolClass #33498

24821367

24821367: 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: 24821367Antifungal Pump Inhibitors · compound_name
MolClass ID: 33498
InChIKey: JJTHOZONPXZBEY-UHFFFAOYSA-N
Canonical SMILES: CC(=O)CCc2c(C)nc1ccc(C)cc1c2Cl
Standard InChI: InChI=1S/C15H16ClNO/c1-9-4-7-14-13(8-9)15(16)12(11(3)17-14)6-5-10(2)18/h4,7-8H,5-6H2,1-3H3
Stored Murcko scaffold: n1cccc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 29.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.747 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.36; 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.

Antifungal Pump Inhibitors
Dataset #18 · 24821367