Molecule card · MolClass #25997

24823404

24823404: 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: 24823404Antifungal Pump Inhibitors · compound_name
MolClass ID: 25997
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C2Nc3c(O)cc(c(c3(C1C=CCC12))[N+](=O)[O-])Cl
Standard InChI: InChI=1S/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19)
Stored Murcko scaffold: c1ccc2c(c1)NCC3CC=CC23

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.

654089#10990
22405080#26444
850390#27638
49644894#30634
47194046#31066
22415016#46034
24798052#49483
NC(=O)c1cccc2C3C=CCC3C(Nc21)C(O)=O#151058
NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O#151059

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.69 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.518; 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 · 24823404