Structure of molecule 1337

Molecule card · MolClass #1337

Securinine

Securinine: 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
SecurinineFlucanozole Synergizer · compound_name
56463085Antifungal Pump Inhibitors · compound_name
MolClass ID
1337
InChIKey
SWZMSZQQJRKFBP-KKPNGEORSA-N
Canonical SMILES
O=C1C=C2C=CC3CC2(O1)C4CCCCN34
Standard InChI
InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13?/m1/s1
Stored Murcko scaffold
O1[CH]C=C2C=CC3N4CCCCC4C12C3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
29.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
217.264 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.018
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 · Securinine

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463085