Molecule card · MolClass #33261

7975937

7975937: 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: 7975937Antifungal Pump Inhibitors · compound_name
MolClass ID: 33261
InChIKey: SRSDGAYLPAGFRJ-UHFFFAOYSA-N
Canonical SMILES: CCCC(=O)C=1C(=O)C(C(=O)OC)C(C)(C)CC=1N(C)c2ccccc2
Standard InChI: InChI=1S/C21H27NO4/c1-6-10-16(23)17-15(22(4)14-11-8-7-9-12-14)13-21(2,3)18(19(17)24)20(25)26-5/h7-9,11-12,18H,6,10,13H2,1-5H3
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
24826052#33691
49644128#33927
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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.576; 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 · 7975937