Molecule card · MolClass #26522

85302077

85302077: 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: 85302077Antifungal Pump Inhibitors · compound_name
MolClass ID: 26522
InChIKey: NXINMCSJUODTSM-DAAWOLADSA-N
Canonical SMILES: CC34(CCC1C(CC(=C2CC(O)CCC12(C))[N+](=O)[O-])C4(CCC3(O)))
Standard InChI: InChI=1S/C19H29NO4/c1-18-7-5-11(21)9-15(18)16(20(23)24)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-14,17,21-22H,3-10H2,1-2H3/t11-,12?,13?,14?,17-,18+,19-/m0/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
85305092#25968
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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.685; 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 · 85302077