Molecule card · MolClass #28782

49681746

49681746: 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: 49681746Antifungal Pump Inhibitors · compound_name
MolClass ID: 28782
InChIKey: CMMLZMMKTYEOKV-LMBDXJSXSA-N
Canonical SMILES: CCC1C=CC=CCC(C)C(O)C(C)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC3C(C)C(CC1)OC2(CCC(C)C(CC(C)O)O2)C3(C)
Standard InChI: InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m1/s1
Stored Murcko scaffold: O1[CH]C=CCCC[CH]CCC[CH]CCCCC=CC=CCCCC2OC3(OCCCC3)CC1C2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 775.065 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.141; 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 · 49681746