Molecule card · MolClass #31125

14742896

14742896: 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: 14742896Antifungal Pump Inhibitors · compound_name
MolClass ID: 31125
InChIKey: AHTCKTSEEJTFQI-UHFFFAOYSA-N
Canonical SMILES: CC(C)Cn3nc(NC(=O)C1CCCO1)c2cc4ccc(C)cc4(nc23)
Standard InChI: InChI=1S/C20H24N4O2/c1-12(2)11-24-19-15(10-14-7-6-13(3)9-16(14)21-19)18(23-24)22-20(25)17-5-4-8-26-17/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,22,23,25)
Stored Murcko scaffold: n1[nH]c2nc3ccccc3cc2c1N[CH]C4OCCC4

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.

665344#10834
665069#10840

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.969; 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 · 14742896