Molecule card · MolClass #25907

47200614

47200614: 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: 47200614Antifungal Pump Inhibitors · compound_name
MolClass ID: 25907
InChIKey: PEVZMZIOLKXJNJ-XSCWWKIZSA-N
Canonical SMILES: CC(=O)NC1C(O)C2OC(OCC2(OC1(N=[N+]=[N-])))c3ccccc3
Standard InChI: InChI=1S/C15H18N4O5/c1-8(20)17-11-12(21)13-10(23-14(11)18-19-16)7-22-15(24-13)9-5-3-2-4-6-9/h2-6,10-15,21H,7H2,1H3,(H,17,20)/t10-,11-,12-,13-,14+,15?/m1/s1
Stored Murcko scaffold: O1CCCC2OC(OCC12)c3ccccc3

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.

14728151#30440
24787265#38472

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.906; 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 · 47200614