Molecule card · MolClass #27655

49665849

49665849: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 49665849Antifungal Pump Inhibitors · compound_name
MolClass ID: 27655
InChIKey: UDKDZFOQBNMDIS-UHFFFAOYSA-N
Canonical SMILES: CC=2OC=CC(=O)C=2(OCc1ccc(cc1Cl)Cl)
Standard InChI: InChI=1S/C13H10Cl2O3/c1-8-13(12(16)4-5-17-8)18-7-9-2-3-10(14)6-11(9)15/h2-6H,7H2,1H3
Stored Murcko scaffold: O1C=C[CH]C(OCc2ccccc2)=C1

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.

17409598#27639
24824476#45901

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: 35.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.123 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.753; 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 · 49665849