Molecule card · MolClass #1379

Evoxine

Evoxine: 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: EvoxineFlucanozole Synergizer · compound_name
MolClass ID: 1379
InChIKey: FGANMDNHTVJAHL-CYBMUJFWSA-N
Canonical SMILES: COc2c3ccoc3(nc1c2(ccc(OCC(O)C(C)(C)O)c1(OC)))
Standard InChI: InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3/t13-/m1/s1
Stored Murcko scaffold: n1c2occc2cc3ccccc13

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.

Skimmianine#1395
DICTAMNINE#2151
EVOXINE#2295
522-19-0#3303
20643-71-4#4868
523-66-0#5002
2221-41-2#5058
524-15-2#5461
2255-50-7#6073
484-08-2#6093
530-52-9#6916
24824123#26901
85149158#30509
14718682#38663
24823937#40233
COCCNC(=O)c1oc2nc3ccc(OC)cc3cc2c1#151624

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.869; 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.

Flucanozole Synergizer
Dataset #3 · Evoxine