Molecule card · MolClass #4390
120404-27-5
120404-27-5: 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
- 4390
- InChIKey
- KVNGDDJGBRCFHD-UHFFFAOYSA-N
- Canonical SMILES
- OCCNc1ccc(cc1)N=Nc2ccc(cc2)N(CCO)CCO
- Standard InChI
- InChI=1S/C18H24N4O3/c23-12-9-19-15-1-3-16(4-2-15)20-21-17-5-7-18(8-6-17)22(10-13-24)11-14-25/h1-8,19,23-25H,9-14H2
- Stored Murcko scaffold
- N(=Nc1ccccc1)c2ccccc2
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.
- olsalazine#1279
- 6257-64-3#2654
- 143922-97-8#2671
- 2832-40-8#2689
- 35077-51-1#2806
- 532-82-1#2892
- 35282-68-9#2902
- 84434-42-4#2906
- 34049-50-8#3098
- 53499-68-6#3405
- 55-80-1#3408
- 60-09-3#3426
- 64896-26-0#3429
- 80324-43-2#3578
- 37797-31-2#3728
- 6300-61-4#3833
- 138805-29-5#3938
- 54-88-6#3962
- 31464-26-3#3970
- 35282-72-5#4121
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.868
- 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 · 120404-27-5