Molecule card · MolClass #33909

49665090

49665090: 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: 49665090Antifungal Pump Inhibitors · compound_name
MolClass ID: 33909
InChIKey: CXNXXLCCIMNBAQ-ZFWWWQNUSA-N
Canonical SMILES: CC(C)(C)OC(=O)N2CSCC2(C(=O)NCC(CC(=O)O)c1ccc(cc1)Cl)
Standard InChI: InChI=1S/C19H25ClN2O5S/c1-19(2,3)27-18(26)22-11-28-10-15(22)17(25)21-9-13(8-16(23)24)12-4-6-14(20)7-5-12/h4-7,13,15H,8-11H2,1-3H3,(H,21,25)(H,23,24)/t13-,15-/m0/s1
Stored Murcko scaffold: [N]1CSCC1[CH]NCCc2ccccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.932 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.901; 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 · 49665090