Molecule card · MolClass #32178

81066675

81066675: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 81066675Antifungal Pump Inhibitors · compound_name
MolClass ID: 32178
InChIKey: YNTRIKTWDJSOCJ-YKZCJQPKSA-N
Canonical SMILES: Cc1cccc(c1)C(=O)OC5C(Cc2ccccc2)NS(=O)(=O)C4CC3C=CC45(O3)
Standard InChI: InChI=1S/C23H23NO5S/c1-15-6-5-9-17(12-15)22(25)28-21-19(13-16-7-3-2-4-8-16)24-30(26,27)20-14-18-10-11-23(20,21)29-18/h2-12,18-21,24H,13-14H2,1H3/t18-,19-,20-,21+,23+/m0/s1
Stored Murcko scaffold: O([CH]c1ccccc1)C2C(NSC3CC4OC23C=C4)Cc5ccccc5

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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.385; 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 · 81066675