Molecule card · MolClass #23629
ZINC12033360
ZINC12033360: 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
- ZINC12033360Metabolite Likeness · compound_name
- MolClass ID
- 23629
- InChIKey
- XFPVEUDRZZZQHO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(=O)CSC3=NC(N)=C(NC(=O)c2ccc(cc2)Cl)C(=O)N3
- Standard InChI
- InChI=1S/C17H15ClN6O4S/c1-8-6-11(24-28-8)20-12(25)7-29-17-22-14(19)13(16(27)23-17)21-15(26)9-2-4-10(18)5-3-9/h2-6H,7H2,1H3,(H,21,26)(H,20,24,25)(H3,19,22,23,27)
- Stored Murcko scaffold
- n1occc1N[CH]CSC2=NC=C([CH]N2)N[CH]c3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 177.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.858 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.551
- 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 · ZINC12033360