Molecule card · MolClass #25968

85305092

85305092: 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: 85305092Antifungal Pump Inhibitors · compound_name
MolClass ID: 25968
InChIKey: JJKOQZHWYLMASZ-VGRVOEJLSA-N
Canonical SMILES: C#CC3(O)(CCC2C4C(O)C=C1CC(O)CCC1(C)C4(CCC23(C)))
Standard InChI: InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15?,16?,17-,18?,19+,20+,21+/m1/s1
Stored Murcko scaffold: C1=C2CCCCC2C3CCC4CCCC4C3C1

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.

LOPAC 00530#894
Beta-sistosterol#1439
Pregnenolone#1730
2846-29-9#2657
83-46-5#3353
27321-96-6#3752
570-74-1#5627
604-35-3#7125
2846-29-9#8619
23682212#9386
811#11875
1954662#16785
HMDB03822#24308
103507229#25251
85302077#26522
85302066#26939
49646933#28798
CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C#152054
[Na+].[O-]S(=O)(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C(C)=O)C3CC=C2C1#153832
CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C#155416

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.055; 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 · 85305092