Molecule card · MolClass #26301

24840635

24840635: 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: 24840635Antifungal Pump Inhibitors · compound_name
MolClass ID: 26301
InChIKey: XIYOPDCBBDCGOE-IWVLMIASSA-N
Canonical SMILES: C=C1c4cccc(O)c4(C(O)=C2C(=O)C3(O)(C(O)=C(C(N)=O)C(=O)C(C3(C(O)C12))N(C)C))
Standard InChI: InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1
Stored Murcko scaffold: c1ccc2[CH]C3C(=Cc2c1)[CH]C4C=C[CH]CC4C3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.316; 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 · 24840635