Molecule card · MolClass #1652
Calycanthine
Calycanthine: 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
- CalycanthineFlucanozole Synergizer · compound_name
- MolClass ID
- 1652
- InChIKey
- XSYCDVWYEVUDKQ-GXRSIYKFSA-N
- Canonical SMILES
- CN1CCC45(c6ccccc6(NC1C35(CCN(C)C4(Nc2ccccc23))))
- Standard InChI
- InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)NC3NCCC24C5Nc6ccccc6C34CCN5
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.
- 46501266#33377
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.464
- 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 · Calycanthine