Molecule card · MolClass #1452
Hydrocotarnine hydrobromide
Hydrocotarnine hydrobromide: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Hydrocotarnine hydrobromideFlucanozole Synergizer · compound_name
- MolClass ID
- 1452
- InChIKey
- XXANNZJIZQTCBP-UHFFFAOYSA-N
- Canonical SMILES
- COc2c3CN(C)CCc3(cc1OCOc12)
- Standard InChI
- InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3
- Stored Murcko scaffold
- O1c2cc3c(cc2OC1)CCNC3
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.
- Br.COc1c2CN(C)CCc2cc2OCOc21#155234
- CN1CCc2cc3c(cc2C1O)OCO3.Cl#155710
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.023
- 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 · Hydrocotarnine hydrobromide