Molecule card · MolClass #31684

49668773

49668773: 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: 49668773Antifungal Pump Inhibitors · compound_name
MolClass ID: 31684
InChIKey: SHDVSRVSOMZXMV-UHFFFAOYSA-N
Canonical SMILES: CCOC(CNc1cc(C)nc2c(c(C)nn12)c3ccccc3(OC))OCC
Standard InChI: InChI=1S/C21H28N4O3/c1-6-27-19(28-7-2)13-22-18-12-14(3)23-21-20(15(4)24-25(18)21)16-10-8-9-11-17(16)26-5/h8-12,19,22H,6-7,13H2,1-5H3
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
24805960#32745
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.822; 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 · 49668773