Molecule card · MolClass #5468
54779-53-2
54779-53-2: 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
- 5468
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1c4ccncc4(c(C)c2c3cc(N)ccc3([nH]c12))
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc2cc3[nH]c4ccccc4c3cc2c1
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.
- LOPAC 00889#477
- Ellipticine#1399
- Ellipticine#2354
- 519-23-3#4607
- 55676-18-1#6127
- 519-23-3#7591
- 54779-53-2#8035
- 3213#9722
- 26666180#34544
- 855686#35491
- 855686#52437
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 54.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.391
- 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.
Toxicity Benchmark
Dataset #5 · 54779-53-2