Molecule card · MolClass #33029

24780534

24780534: 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: 24780534Antifungal Pump Inhibitors · compound_name
MolClass ID: 33029
InChIKey: CLVIQANSXNCLAD-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN2C(=O)C(Nc1ccc(C)cc1)SC2(=O)
Standard InChI: InChI=1S/C14H16N2O4S/c1-3-20-11(17)8-16-13(18)12(21-14(16)19)15-10-6-4-9(2)5-7-10/h4-7,12,15H,3,8H2,1-2H3
Stored Murcko scaffold: [N]1[CH]SC([CH]1)Nc2ccccc2

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.

865023#29429
14726383#41873
852412#44066
847610#44642
24807779#46179

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.83; 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 · 24780534