Molecule card · MolClass #25993

49669086

49669086: 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: 49669086Antifungal Pump Inhibitors · compound_name
MolClass ID: 25993
InChIKey: UVOYUJOWNXEANU-KNTRCKAVSA-N
Canonical SMILES: CC12(CC(O)C3c4ccc(O)cc4(CCC3(C2(CCC1(=NO)))))
Standard InChI: InChI=1S/C18H23NO3/c1-18-9-15(21)17-12-5-3-11(20)8-10(12)2-4-13(17)14(18)6-7-16(18)19-22/h3,5,8,13-15,17,20-22H,2,4,6-7,9H2,1H3/b19-16+
Stored Murcko scaffold: c1ccc2c(c1)CCC3C2CCC4[CH]CCC43

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 00901#460
Estropipate#1883
Estrone#1928
1248#16458
24786942#38656
4252010#41555
CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12#155853
CC12CCC3C(CCc4cc(OC(=O)CCC(O)=O)ccc34)C1CCC2=O#156420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 73.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.205; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49669086