Molecule card · MolClass #23575
ZINC30610352
ZINC30610352: 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
- ZINC30610352Metabolite Likeness · compound_name
- MolClass ID
- 23575
- InChIKey
- MQAOVODCIRFCEE-GOSISDBHSA-N
- Canonical SMILES
- C=CCn1cnnc1SC(C(C)C)C(=O)Nc3cccc2ccccc23
- Standard InChI
- InChI=1S/C20H22N4OS/c1-4-12-24-13-21-23-20(24)26-18(14(2)3)19(25)22-17-11-7-9-15-8-5-6-10-16(15)17/h4-11,13-14,18H,1,12H2,2-3H3,(H,22,25)/t18-/m1/s1
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2cccc3ccccc32)[nH]c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.407
- 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 · ZINC30610352