Molecule card · MolClass #28049

47193453

47193453: 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: 47193453Antifungal Pump Inhibitors · compound_name
MolClass ID: 28049
InChIKey: FICYOFOLDQIEHJ-CIQNAFMKSA-N
Canonical SMILES: CC(=O)OC6CCC5(C)(C(CCC4C5(CC(OC(C)=O)C3(C)(C4(CC2OC1(CCC(C)CO1)C(C)C23))))C6)
Standard InChI: InChI=1S/C31H48O6/c1-17-9-12-31(34-16-17)18(2)28-26(37-31)14-25-23-8-7-21-13-22(35-19(3)32)10-11-29(21,5)24(23)15-27(30(25,28)6)36-20(4)33/h17-18,21-28H,7-16H2,1-6H3/t17-,18+,21?,22?,23?,24?,25?,26+,27?,28?,29?,30?,31-/m1/s1
Stored Murcko scaffold: O1CCCCC12OC3CC4C5CCC6CCCCC6C5CCC4C3C2

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.

49667922#26278
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1#155505
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C#155508

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.71 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.912; 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 · 47193453