Molecule card · MolClass #32830

22413781

22413781: 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: 22413781Antifungal Pump Inhibitors · compound_name
MolClass ID: 32830
InChIKey: HJNXALNUPFFVRE-UHFFFAOYSA-N
Canonical SMILES: CCCc1ncc(n1(C))C(O)(c2ccccc2)c3ccc(C)cc3
Standard InChI: InChI=1S/C21H24N2O/c1-4-8-20-22-15-19(23(20)3)21(24,17-9-6-5-7-10-17)18-13-11-16(2)12-14-18/h5-7,9-15,24H,4,8H2,1-3H3
Stored Murcko scaffold: n1c[nH]c(c1)C(c2ccccc2)c3ccccc3

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.

24809906#40512
CC(C)c1ncc(n1C)C(O)(c1ccccc1)c1ccccc1#152618

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.502; 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 · 22413781