Molecule card · MolClass #28324

57261369

57261369: 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: 57261369Antifungal Pump Inhibitors · compound_name
MolClass ID: 28324
InChIKey: APQRURLENAYZRH-UZYVYHOESA-M
Canonical SMILES: Cc1cc(O)ccc1C(=C2C=CC(=O)C=C2(C))c3ccccc3S(=O)(=O)[O-]
Standard InChI: InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26/h3-12,22H,1-2H3,(H,24,25,26)/p-1/b21-18-
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)=C3C=C[CH]C=C3

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.

2390-59-2#8850
632-99-5#8867
[ClH-].CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)=c1ccc(cc1)=[N+](C)C#151919

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.374; 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 · 57261369