Molecule card · MolClass #29786

17513173

17513173: 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: 17513173Antifungal Pump Inhibitors · compound_name
MolClass ID: 29786
InChIKey: UFSBPFYLPJFULA-ICFOKQHNSA-N
Canonical SMILES: CCN4C(=O)C(=C1C(=O)N3c2c(cc(cc12)OC(C)=O)C(C)=CC3(C)(C))SC4=S
Standard InChI: InChI=1S/C21H20N2O4S2/c1-6-22-19(26)17(29-20(22)28)15-14-8-12(27-11(3)24)7-13-10(2)9-21(4,5)23(16(13)14)18(15)25/h7-9H,6H2,1-5H3/b17-15-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=C2[CH]N3c4c(cccc24)C=CC3

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: 5; 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: 124.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.399; 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 · 17513173