Molecule card · MolClass #29733

14729552

14729552: 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: 14729552Antifungal Pump Inhibitors · compound_name
MolClass ID: 29733
InChIKey: RXJBDCROEWPULL-UHFFFAOYSA-N
Canonical SMILES: CCNc1nc(NC(C)C)nc(n1)N2CC(=O)N(CC(=O)OCC)C2(=N)
Standard InChI: InChI=1S/C15H24N8O3/c1-5-17-13-19-14(18-9(3)4)21-15(20-13)23-7-10(24)22(12(23)16)8-11(25)26-6-2/h9,16H,5-8H2,1-4H3,(H2,17,18,19,20,21)
Stored Murcko scaffold: n1cnc(nc1)N2[CH][N][CH]C2

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.

CN(C)c1nc(nc(n1)N1CC(=O)N(C)C1=N)N(C)C#151093

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.526; 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 · 14729552