Molecule card · MolClass #25555

17401787

17401787: 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: 17401787Antifungal Pump Inhibitors · compound_name
MolClass ID: 25555
InChIKey: PHNYTDCHBSJPDS-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c[n+](c1)C=2[N-]C(=O)SC=2(C=O)
Standard InChI: InChI=1S/C11H10N2O2S/c1-7-3-8(2)5-13(4-7)10-9(6-14)16-11(15)12-10/h3-6H,1-2H3
Stored Murcko scaffold: [N-]1[CH]SC=C1[n+]2ccccc2

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.

17401788#35551
17401783#35565
24823161#35611

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: 63.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.26; 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 · 17401787