Molecule card · MolClass #27267

26659087

26659087: 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: 26659087Antifungal Pump Inhibitors · compound_name
MolClass ID: 27267
InChIKey: ZULIZQXKUMTYLY-UHFFFAOYSA-N
Canonical SMILES: CCCN2C(=O)C3(c1cc(C)cc(C)c12)(N(N=C(NC(C)=O)S3)C(C)=O)
Standard InChI: InChI=1S/C18H22N4O3S/c1-6-7-21-15-11(3)8-10(2)9-14(15)18(16(21)25)22(13(5)24)20-17(26-18)19-12(4)23/h8-9H,6-7H2,1-5H3,(H,19,20,23)
Stored Murcko scaffold: N=1[N]C2(SC1)[CH][N]c3ccccc32

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.

24780642#39224
17408580#39779
17403247#40625
24786898#40646
17504552#40703

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.884; 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 · 26659087