Molecule card · MolClass #25608

26732551

26732551: 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: 26732551Antifungal Pump Inhibitors · compound_name
MolClass ID: 25608
InChIKey: ZXNXZTQDXAZLPO-UZCGSTIGSA-N
Canonical SMILES: CCCN=C1C(C)=C(O)C2=C(C1(=O))C(COC(N)=O)C3(OC)(C4NC4(CN23))
Standard InChI: InChI=1S/C18H24N4O5/c1-4-5-20-12-8(2)14(23)13-11(15(12)24)9(7-27-17(19)25)18(26-3)16-10(21-16)6-22(13)18/h9-10,16,21,23H,4-7H2,1-3H3,(H2,19,25)/t9?,10?,16?,18-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)N3CC4NC4C3C2

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.

50-07-7#8920
103176321#25428
26732566#25637
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12#155718

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.415; 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 · 26732551