Molecule card · MolClass #30477

848038

848038: 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: 848038Antifungal Pump Inhibitors · compound_name
MolClass ID: 30477
InChIKey: MBKILDUWNJOMEW-JZJYNLBNSA-N
Canonical SMILES: CN3C(=O)C(=NCCO)c2c4ccccc4(c(O)c1cccc3(c12))
Standard InChI: InChI=1S/C19H16N2O3/c1-21-14-8-4-7-13-15(14)16(17(19(21)24)20-9-10-22)11-5-2-3-6-12(11)18(13)23/h2-8,22-23H,9-10H2,1H3/b20-17-
Stored Murcko scaffold: n1ccc2c3ccccc3cc4cccc1c42

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.

712714#10746
1982951#16048
49644536#32085
49677386#32794
24784499#32842
7971429#38085
24788160#39275
14723512#51888
Cc1cc2c3ccccc3c(=O)c3ccc(N)c(n1)c32#151002
CNc1cc(c2nc(C)cc3c4ccccc4c(=O)c1c32)S(O)(=O)=O#151003

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.352; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 848038