Molecule card · MolClass #28087

26657819

26657819: 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: 26657819Antifungal Pump Inhibitors · compound_name
MolClass ID: 28087
InChIKey: JYWRCSAWBUAIFO-KRRNMHNDSA-N
Canonical SMILES: COC(=O)C45(C(O)=C(C)C(=O)C5(C)(C(C)=CC3C4(C)(CC1OC(=O)C23(CCC(OC(C)=O)C(C)(C)C12))))
Standard InChI: InChI=1S/C28H36O8/c1-13-11-17-25(6,28(23(33)34-8)21(31)14(2)20(30)26(13,28)7)12-16-19-24(4,5)18(35-15(3)29)9-10-27(17,19)22(32)36-16/h11,16-19,31H,9-10,12H2,1-8H3/t16?,17?,18-,19?,25-,26-,27+,28+/m1/s1
Stored Murcko scaffold: O1[CH]C23CCCCC3C1CC4C5C=C[CH]C5C=CC42

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.562; 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 · 26657819