Molecule card · MolClass #23628
ZINC10775385
ZINC10775385: 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
- ZINC10775385Metabolite Likeness · compound_name
- MolClass ID
- 23628
- InChIKey
- RTLSMNDUAGCVGK-MRXNPFEDSA-O
- Canonical SMILES
- COc4cccc3c4(nc(N(CC[N+](C)C)C(=O)C1CCCCN1S(=O)(=O)c2cccs2)s3)
- Standard InChI
- InChI=1S/C22H28N4O4S3/c1-24(2)13-14-25(22-23-20-17(30-3)9-6-10-18(20)32-22)21(27)16-8-4-5-12-26(16)33(28,29)19-11-7-15-31-19/h6-7,9-11,15-16H,4-5,8,12-14H2,1-3H3/p+1/t16-/m1/s1
- Stored Murcko scaffold
- [N]([CH]C1N(Sc2sccc2)CCCC1)c3nc4ccccc4s3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 509.689 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.537
- 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 · ZINC10775385