Molecule card · MolClass #23834
ZINC15730147
ZINC15730147: 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
- ZINC15730147Metabolite Likeness · compound_name
- MolClass ID
- 23834
- InChIKey
- XSOWMZUPNLRJNY-UHFFFAOYSA-P
- Canonical SMILES
- CC(C)NC(=O)C[N+]1CCN(CC1)C(=O)c2ccc(c(c2)NS(C)(=O)=O)N3CC[N+]CC3
- Standard InChI
- InChI=1S/C21H34N6O4S/c1-16(2)23-20(28)15-25-10-12-27(13-11-25)21(29)17-4-5-19(26-8-6-22-7-9-26)18(14-17)24-32(3,30)31/h4-5,14,16,22,24H,6-13,15H2,1-3H3,(H,23,28)/p+2
- Stored Murcko scaffold
- c1cc(ccc1[CH]N2CC[NH2+]CC2)N3CC[NH2+]CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.615 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.193
- 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 · ZINC15730147