Molecule card · MolClass #33093

17410680

17410680: 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: 17410680Antifungal Pump Inhibitors · compound_name
MolClass ID: 33093
InChIKey: PNHPFUYVUSWNHH-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1c(cn2ccccc12)c3ccccc3Cl
Standard InChI: InChI=1S/C17H14ClNO2/c1-2-21-17(20)16-13(12-7-3-4-8-14(12)18)11-19-10-6-5-9-15(16)19/h3-11H,2H2,1H3
Stored Murcko scaffold: c1ccc(cc1)-c2cc3ccccn3c2

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.

1034979#13776
24807022#27922
17412801#30067
24795600#32706
17402317#41070
24828906#42131
24824485#42240
17402681#42482
24821438#44271
24783402#45672

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.752 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.687; 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 · 17410680