Molecule card · MolClass #32745

24805960

24805960: 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: 24805960Antifungal Pump Inhibitors · compound_name
MolClass ID: 32745
InChIKey: MUBUGTYTKYAYII-UHFFFAOYSA-N
Canonical SMILES: CCc2nn3c(cc(C)nc3(c2(c1ccc(F)cc1)))N(C)CCO
Standard InChI: InChI=1S/C18H21FN4O/c1-4-15-17(13-5-7-14(19)8-6-13)18-20-12(2)11-16(23(18)21-15)22(3)9-10-24/h5-8,11,24H,4,9-10H2,1-3H3
Stored Murcko scaffold: n1cccn2ncc(-c3ccccc3)c12

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.

2061924#16293
3026610#16911
49668773#31684
24812765#33030
14741748#51479
CCN(CC)CCNC1=CC(C)=Nc2n1nc(C)c2c1ccc(Cl)cc1#151731

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 53.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.535; 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 · 24805960