Molecule card · MolClass #31480

17411566

17411566: 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: 17411566Antifungal Pump Inhibitors · compound_name
MolClass ID: 31480
InChIKey: LPILGKQIJXOKSX-UHFFFAOYSA-N
Canonical SMILES: CC[n+]1c2cc(C)ccc2(ccc1S(=O)(=O)[O-])
Standard InChI: InChI=1S/C12H13NO3S/c1-3-13-11-8-9(2)4-5-10(11)6-7-12(13)17(14,15)16/h4-8H,3H2,1-2H3
Stored Murcko scaffold: c1ccc2[nH+]cccc2c1

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.

4637-56-3#8546
1613-37-2#8783
56-57-5#8825
1127-45-3#8873
24813747#25806
26666021#25947
26664728#26581
4247650#26800
26660394#27348
22416112#29802
22407119#34878
24809595#49382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.139; 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 · 17411566