Molecule card · MolClass #35410

4254786

4254786: 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: 4254786Antifungal Pump Inhibitors · compound_name
MolClass ID: 35410
InChIKey: FERJKOUQVQILJP-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)C(=O)c2ccc(cc2)NS(C)(=O)=O
Standard InChI: InChI=1S/C14H20N2O3S/c1-11-7-9-16(10-8-11)14(17)12-3-5-13(6-4-12)15-20(2,18)19/h3-6,11,15H,7-10H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCCCC2

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.

1441687#13709
4857#23182
ZINC20777778#23828
24807593#47979
842344#52539
CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)c1ccc(Cl)cc1Cl#154998

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.181; 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 · 4254786