Molecule card · MolClass #29447

857518

857518: 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: 857518Antifungal Pump Inhibitors · compound_name
MolClass ID: 29447
InChIKey: YCRZBJNIOJZCQY-LICLKQGHSA-N
Canonical SMILES: CC(=Nc1cccc(O)c1)c3c(O)c2ccccc2s3
Standard InChI: InChI=1S/C16H13NO2S/c1-10(17-11-5-4-6-12(18)9-11)16-15(19)13-7-2-3-8-14(13)20-16/h2-9,18-19H,1H3/b17-10+
Stored Murcko scaffold: N(=Cc1sc2ccccc2c1)c3ccccc3

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.

17431874#28744
17512192#42006
24783813#42716
24796396#49507

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.47; 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 · 857518