Molecule card · MolClass #32167

24813662

24813662: 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: 24813662Antifungal Pump Inhibitors · compound_name
MolClass ID: 32167
InChIKey: PVIJPPJPVNVOHU-UHFFFAOYSA-N
Canonical SMILES: COCCCN(Cc1ccco1)C(=O)Cn4ncc3C(=O)Oc2ccc(C)cc2c34
Standard InChI: InChI=1S/C22H23N3O5/c1-15-6-7-19-17(11-15)21-18(22(27)30-19)12-23-25(21)14-20(26)24(8-4-9-28-2)13-16-5-3-10-29-16/h3,5-7,10-12H,4,8-9,13-14H2,1-2H3
Stored Murcko scaffold: n1cc2[CH]Oc3ccccc3-c2n1C[CH][N]Cc4occc4

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.

14733394#41861
17401843#43159
7969286#44462

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.433; 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 · 24813662