Molecule card · MolClass #28914

49679437

49679437: 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: 49679437Antifungal Pump Inhibitors · compound_name
MolClass ID: 28914
InChIKey: MSMUMJGQQLOQDN-UHFFFAOYSA-N
Canonical SMILES: CC(O)CNc1ccc(cc1[N+](=O)[O-])c3nnc(O)c2ccccc23
Standard InChI: InChI=1S/C17H16N4O4/c1-10(22)9-18-14-7-6-11(8-15(14)21(24)25)16-12-4-2-3-5-13(12)17(23)20-19-16/h2-8,10,18,22H,9H2,1H3,(H,20,23)
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
4256390#30237
24807811#32473
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.704; 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 · 49679437