Molecule card · MolClass #27632

47203300

47203300: 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: 47203300Antifungal Pump Inhibitors · compound_name
MolClass ID: 27632
InChIKey: FXDUTFNPINZAKX-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c[n+](c1)CC(=O)c2c(C)cc(C)c(c2(C))[N+](=O)[O-]
Standard InChI: InChI=1S/C18H21N2O3/c1-11-6-12(2)9-19(8-11)10-16(21)17-13(3)7-14(4)18(15(17)5)20(22)23/h6-9H,10H2,1-5H3/q+1
Stored Murcko scaffold: c1ccc(cc1)[CH]C[n+]2ccccc2

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.

26658575#28442
47198207#29838
24806886#32129
26658930#33610
24821223#40072
22413489#41115
24807261#44230

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 64.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.824; 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 · 47203300