Molecule card · MolClass #33927

49644128

49644128: 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: 49644128Antifungal Pump Inhibitors · compound_name
MolClass ID: 33927
InChIKey: FYTFJEFNDXTNGZ-UHFFFAOYSA-N
Canonical SMILES: CCCC(=O)C=2C(=O)C(C(=O)OC)C(C)(C)CC=2(Nc1cccc(c1)[N+](=O)[O-])
Standard InChI: InChI=1S/C20H24N2O6/c1-5-7-15(23)16-14(21-12-8-6-9-13(10-12)22(26)27)11-20(2,3)17(18(16)24)19(25)28-4/h6,8-10,17,21H,5,7,11H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)NC2=C[CH]CCC2

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.

1921682#17232
22415547#29005
49642208#29486
7974038#30953
856049#31386
7975937#33261
24826052#33691
856471#42350
856250#44026
4263815#45948
24804054#47579
22401983#48405
7973634#48818

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.334; 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 · 49644128