Molecule card · MolClass #80493
JFD 03033
JFD 03033: 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
- JFD 03033Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80493
- InChIKey
- MTWJVOGOLYAWDL-LICLKQGHSA-N
- Canonical SMILES
- N#CC(C#N)=CC=C(c1ccc(cc1)Br)Sc3nc2ccccc2s3
- Standard InChI
- InChI=1S/C19H10BrN3S2/c20-15-8-6-14(7-9-15)17(10-5-13(11-21)12-22)24-19-23-16-3-1-2-4-18(16)25-19/h1-10H/b17-10+
- Stored Murcko scaffold
- n1c(S[CH]c2ccccc2)sc3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.42
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 03033