Molecule card · MolClass #23906
ZINC05015115
ZINC05015115: 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
- ZINC05015115Metabolite Likeness · compound_name
- MolClass ID
- 23906
- InChIKey
- KSDGTGRBKWQATG-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1(O))CC3=NCCc2cc(O)c(O)cc23
- Standard InChI
- InChI=1S/C16H15NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,18-21H,3-5H2
- Stored Murcko scaffold
- N1=C(c2ccccc2CC1)Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.448
- 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 · ZINC05015115