Structure of molecule 1555

Molecule card · MolClass #1555

Scoulerine

Scoulerine: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
ScoulerineFlucanozole Synergizer · compound_name
56463135Antifungal Pump Inhibitors · compound_name
MolClass ID
1555
InChIKey
KNWVMRVOBAFFMH-HNNXBMFYSA-N
Canonical SMILES
COc2ccc1CC3c4cc(O)c(cc4(CCN3(Cc1c2(O))))OC
Standard InChI
InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
Stored Murcko scaffold
c1ccc2c(c1)CN3CCc4ccccc4C3C2

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.

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
62.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.375 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.028
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Scoulerine

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463135