Molecule card · MolClass #29486

49642208

49642208: 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: 49642208Antifungal Pump Inhibitors · compound_name
MolClass ID: 29486
InChIKey: TURHQPZCTBDNOI-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C=C(C1)Nc2ccc(O)c(c2)C(=O)O)
Standard InChI: InChI=1S/C15H17NO4/c1-15(2)7-10(5-11(17)8-15)16-9-3-4-13(18)12(6-9)14(19)20/h3-6,16,18H,7-8H2,1-2H3,(H,19,20)
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
7974038#30953
856049#31386
7975937#33261
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.551; 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 · 49642208