Molecule card · MolClass #29626

89856112

89856112: 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: 89856112Antifungal Pump Inhibitors · compound_name
MolClass ID: 29626
InChIKey: BZAHIRFDMPIELY-UHKUEQQVSA-N
Canonical SMILES: CCN3CC2C1C(=O)N(C)C(=O)C1C(C)(C(=O)OC)N2C3(=NC)
Standard InChI: InChI=1S/C15H22N4O4/c1-6-18-7-8-9-10(12(21)17(4)11(9)20)15(2,13(22)23-5)19(8)14(18)16-3/h8-10H,6-7H2,1-5H3/b16-14+/t8-,9+,10-,15-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2CN3[CH]NCC3C2[CH]1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.36 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.272; 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 · 89856112