Structure of molecule 1949

Molecule card · MolClass #1949

Bephenium hydroxynaphthoate

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

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Bephenium hydroxynaphthoateFlucanozole Synergizer · compound_name
50085913Antifungal Pump Inhibitors · compound_name
MolClass ID
1949
InChIKey
AVWWVJUMXRXPNF-UHFFFAOYSA-N
Canonical SMILES
C[N+](C)(CCOc1ccccc1)Cc2ccccc2
Standard InChI
InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1
Stored Murcko scaffold
O(c1ccccc1)CC[NH2+]Cc2ccccc2

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
9.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
256.363 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.309
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 · Bephenium hydroxynaphthoate

  • Antifungal Pump Inhibitors

    Dataset #18 · 50085913