Molecule card · MolClass #23781
ZINC27840016
ZINC27840016: 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
- ZINC27840016Metabolite Likeness · compound_name
- MolClass ID
- 23781
- InChIKey
- YURAPSFFOYQDQK-UHFFFAOYSA-N
- Canonical SMILES
- Cn4cnc3c4(C(=O)N(CCCSc2nnc(Nc1ccc(F)cc1)s2)C(=O)N3(C))
- Standard InChI
- InChI=1S/C18H18FN7O2S2/c1-24-10-20-14-13(24)15(27)26(18(28)25(14)2)8-3-9-29-17-23-22-16(30-17)21-12-6-4-11(19)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,21,22)
- Stored Murcko scaffold
- n1nc(sc1SCCCN2[CH][N]c3nc[nH]c3[CH]2)Nc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.351
- 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 · ZINC27840016