Molecule card · MolClass #23746
ZINC16953160
ZINC16953160: 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
- ZINC16953160Metabolite Likeness · compound_name
- MolClass ID
- 23746
- InChIKey
- DZVALTLNQFLCLH-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccccc1C(=O)c5cc(c2ncc3C(=O)c4ccccc4(Oc3(n2)))c(nc5(O))c6ccccc6(O)
- Standard InChI
- InChI=1S/C29H17N3O6/c33-21-10-4-1-7-15(21)24-18(13-19(28(37)31-24)25(35)16-8-2-5-11-22(16)34)27-30-14-20-26(36)17-9-3-6-12-23(17)38-29(20)32-27/h1-14,33-34H,(H,31,37)
- Stored Murcko scaffold
- n1cc2[CH]c3ccccc3Oc2nc1-c4cc(cnc4-c5ccccc5)[CH]c6ccccc6
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 503.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.198
- 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 · ZINC16953160