Molecule card · MolClass #29649

26725256

26725256: 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: 26725256Antifungal Pump Inhibitors · compound_name
MolClass ID: 29649
InChIKey: SKJSIVQEPKBFTJ-HUWILPJBSA-N
Canonical SMILES: CC(=O)OC3CCC1(C)(C(CC2CC(OC(C)=O)C(C)=C(C(OC(C)=O)C1(OC(C)=O))C2(C)(C))C3(=C))
Standard InChI: InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1
Stored Murcko scaffold: C1=C2CCC3CCC[CH]C3CC(C2)CC1

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.613 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.766; 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 · 26725256