Molecule card · MolClass #32473

24807811

24807811: 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: 24807811Antifungal Pump Inhibitors · compound_name
MolClass ID: 32473
InChIKey: ASOVKTAKHFUBAA-UHFFFAOYSA-N
Canonical SMILES: CCC(CO)Nc1ccc(cc1[N+](=O)[O-])C3=NN(C)C(=O)c2ccccc23
Standard InChI: InChI=1S/C19H20N4O4/c1-3-13(11-24)20-16-9-8-12(10-17(16)23(26)27)18-14-6-4-5-7-15(14)19(25)22(2)21-18/h4-10,13,20,24H,3,11H2,1-2H3
Stored Murcko scaffold: n1nc(-c2ccccc2)c3ccccc3c1

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.

1721115#16165
49679437#28914
4256390#30237
14722464#48654
24782553#49825
17504225#50708
17433125#50752
860311#52375

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.229; 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 · 24807811