Molecule card · MolClass #29249

49666747

49666747: 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: 49666747Antifungal Pump Inhibitors · compound_name
MolClass ID: 29249
InChIKey: UKEFQPMJYGFDRU-UHFFFAOYSA-N
Canonical SMILES: C#CCN3c1ccccc1Sc2cccnc23
Standard InChI: InChI=1S/C14H10N2S/c1-2-10-16-11-6-3-4-7-12(11)17-13-8-5-9-15-14(13)16/h1,3-9H,10H2
Stored Murcko scaffold: n1cccc2Sc3ccccc3Nc12

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.

Cl.CC(CN1c2ccccc2Sc2cccnc12)N(C)C#156440

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 238.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.834; 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 · 49666747