Molecule card · MolClass #29179

24835915

24835915: 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: 24835915Antifungal Pump Inhibitors · compound_name
MolClass ID: 29179
InChIKey: JMIAYXHUXQMDGV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=2Oc3cc(O)c(CC)cc3(C(=O)C=2(c1cscn1))
Standard InChI: InChI=1S/C17H15NO5S/c1-3-9-5-10-13(6-12(9)19)23-16(17(21)22-4-2)14(15(10)20)11-7-24-8-18-11/h5-8,19H,3-4H2,1-2H3
Stored Murcko scaffold: n1cscc1C2=COc3ccccc3[CH]2

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.

1486099#14821
24841155#26291
3717893#42695
14742741#43427
856593#52405

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.097; 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 · 24835915