Molecule card · MolClass #30067

17412801

17412801: 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: 17412801Antifungal Pump Inhibitors · compound_name
MolClass ID: 30067
InChIKey: YXPVJQWWVLBNOP-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)C(=O)c2c(cc1ccccn12)c3ccccc3
Standard InChI: InChI=1S/C18H16N2O2/c1-19(2)18(22)17(21)16-15(13-8-4-3-5-9-13)12-14-10-6-7-11-20(14)16/h3-12H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)-c2cc3ccccn3c2

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.

1034979#13776
24807022#27922
24795600#32706
17410680#33093
17402317#41070
24828906#42131
24824485#42240
17402681#42482
24821438#44271
24783402#45672

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.574; 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 · 17412801