Molecule card · MolClass #34291

49722561

49722561: 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: 49722561Antifungal Pump Inhibitors · compound_name
MolClass ID: 34291
InChIKey: KQOJJDSPBFWDEN-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc3nc4c(O)n(CC(=O)NCCc1ccc(cc1)Cl)ncc4(c3(c2))
Standard InChI: InChI=1S/C21H19ClN4O2/c1-13-2-7-18-16(10-13)17-11-24-26(21(28)20(17)25-18)12-19(27)23-9-8-14-3-5-15(22)6-4-14/h2-7,10-11,28H,8-9,12H2,1H3,(H,23,27)
Stored Murcko scaffold: n1cc2-c(nc3ccccc32)cn1C[CH]NCCc4ccccc4

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.

No other molecules currently have this stored scaffold.

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: 80.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.855 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.134; 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 · 49722561