Molecule card · MolClass #14533
3573608
3573608: 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
- MolClass ID
- 14533
- InChIKey
- Not recorded
- Canonical SMILES
- c7cc8ccc9cccc%10c(C=Cc1ccnc(c1)c2cc(cc[n+]2)C=Cc3cc6cccc5ccc4cccc3C4C56)cc(c7)C8C9%10
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc(C=Cc2cc3cccc4ccc5cccc2C5C43)cc1-c6cc(cc[nH+]6)C=Cc7cc8cccc9ccc%10cccc7C%10C98
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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 612.761 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 10.816
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3573608