Molecule card · MolClass #54975
BTB 10320
BTB 10320: 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
- BTB 10320Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 54975
- InChIKey
- IDGDOPBQKPAZMP-UHFFFAOYSA-M
- Canonical SMILES
- [I-].CN4C(=CC=Cc2ccc1ccccc1[n+]2(C))C=Cc3ccccc34
- Standard InChI
- InChI=1S/C23H21N2.HI/c1-24-20(16-14-18-8-3-5-12-22(18)24)10-7-11-21-17-15-19-9-4-6-13-23(19)25(21)2;/h3-17H,1-2H3;1H/q+1;/p-1
- Stored Murcko scaffold
- c1ccc2NC(=CC=Cc3ccc4ccccc4[nH+]3)C=Cc2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 7.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.859
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 10320