Molecule card · MolClass #34612

24822058

24822058: 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: 24822058Antifungal Pump Inhibitors · compound_name
MolClass ID: 34612
InChIKey: TYTPQOUGGMEUNY-PGUSOPGLSA-N
Canonical SMILES: Not recorded
Standard InChI: InChI=1S/C50H74O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,25-26,28-42,44-45,51-52H,11-15,17-24H2,1-8H3/b10-9-/t25?,26-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,44?,45?,46-,47-,48+,49+,50+/m1/s1
Stored Murcko scaffold: O1[CH]C=CC2OC3CC4OC5CCC6OC7CC8OC9CC%10OC%11CCCOC%11CC%10OC9C=CCC8OC7CC6OC5CCC4OC3CC12

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 899.116 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.778; 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 · 24822058