Molecule card · MolClass #28168

74374039

74374039: 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: 74374039Antifungal Pump Inhibitors · compound_name
MolClass ID: 28168
InChIKey: VWFKUHYAMBBNFI-HGSUHTGWSA-N
Canonical SMILES: COC(=O)C1(C)(CCCC2(C)(C4CCC3(CC4(CCC12)(CC3(=NO)))(OC(C)=O)))
Standard InChI: InChI=1S/C22H33NO5/c1-14(24)28-22-11-7-16-19(2)8-5-9-20(3,18(25)27-4)15(19)6-10-21(16,13-22)12-17(22)23-26/h15-16,26H,5-13H2,1-4H3/t15?,16?,19-,20-,21-,22+/m1/s1
Stored Murcko scaffold: [CH]1CC23CCC4CCCCC4C3CCC1C2

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.

51576-10-4#5125
471-80-7#5565
27975-19-5#5688
22338-69-8#5958
6730-83-2#6285
95307-47-4#7031
471-80-7#8916
74374036#27633
74374045#29756

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.479; 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 · 74374039