Molecule card · MolClass #26278

49667922

49667922: 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: 49667922Antifungal Pump Inhibitors · compound_name
MolClass ID: 26278
InChIKey: JASYOPOIUHUBJK-KEZYJHEMSA-N
Canonical SMILES: CC1CCC3(OC1)(OC4CC2C5CC(O)C6(O)(CC(O)C(O)CC6(C)(C5(CCC2(C)C4(C3(C))))))
Standard InChI: InChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14?,15-,16+,17-,18?,19+,20+,21-,22+,23-,24-,25+,26-,27+/m0/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.

47193453#28049
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.636 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.928; 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 · 49667922