Molecule card · MolClass #23563
ZINC17031149
ZINC17031149: 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
- ZINC17031149Metabolite Likeness · compound_name
- MolClass ID
- 23563
- InChIKey
- PIPGTYWASKDDDT-QFIPXVFZSA-N
- Canonical SMILES
- O=C(c3cn(CC1CCCN(C1)S(=O)(=O)C2CCCC2)c4ccccc34)N6CCCc5ccccc56
- Standard InChI
- InChI=1S/C29H35N3O3S/c33-29(32-18-8-11-23-10-1-5-15-27(23)32)26-21-30(28-16-6-4-14-25(26)28)19-22-9-7-17-31(20-22)36(34,35)24-12-2-3-13-24/h1,4-6,10,14-16,21-22,24H,2-3,7-9,11-13,17-20H2/t22-/m0/s1
- Stored Murcko scaffold
- S(N1CCCC(Cn2cc([CH]N3c4ccccc4CCC3)c5ccccc52)C1)C6CCCC6
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 505.674 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.93
- 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 · ZINC17031149