Molecule card · MolClass #26693

26732585

26732585: 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: 26732585Antifungal Pump Inhibitors · compound_name
MolClass ID: 26693
InChIKey: VFWVBAYZDJRDPD-XCRKSDEGSA-N
Canonical SMILES: COC(=O)C1C(O)C(C)C(O)C(C)(O)C=CC=C(C)C(=O)Nc4c(C)c(OC(C)=O)c3c(C(=O)C(C)=C2OCOC(C(C)=CC(C)(O)C(O)C(C)C1(O))=C23)c4(O)
Standard InChI: InChI=1S/C40H51NO15/c1-16-12-11-13-39(8,51)35(47)20(5)29(44)26(38(50)53-10)30(45)21(6)36(48)40(9,52)14-17(2)32-25-23-24(28(43)19(4)33(25)55-15-54-32)31(46)27(41-37(16)49)18(3)34(23)56-22(7)42/h11-14,20-21,26,29-30,35-36,44-48,51-52H,15H2,1-10H3,(H,41,49)/b13-11-,16-12+,17-14+
Stored Murcko scaffold: O1c2ccc3cc4ccc3c2=C(OC1)C=CCCCCCCCCCC=CC=C[CH]N4

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 258.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 785.832 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.17; 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 · 26732585