Molecule card · MolClass #23670
ZINC05285315
ZINC05285315: 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
- ZINC05285315Metabolite Likeness · compound_name
- MolClass ID
- 23670
- InChIKey
- UDBIWFBBGKQIGA-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn2c1ccccc1n3cc(nc23)c4ccc(cc4)OC
- Standard InChI
- InChI=1S/C20H21N3O/c1-3-4-13-22-18-7-5-6-8-19(18)23-14-17(21-20(22)23)15-9-11-16(24-2)12-10-15/h5-12,14H,3-4,13H2,1-2H3
- Stored Murcko scaffold
- n1c(cn2c1[nH]c3ccccc32)-c4ccccc4
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.
- 3117798#16533
- 3021382#16739
- CCC(=O)c1n2c3ccccc3N(C)c2nc1c1ccccc1#152467
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
- 31.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.726
- 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.
Metabolite Likeness
Dataset #15 · ZINC05285315