Molecule card · MolClass #14890
1529198
1529198: 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
- MolClass ID
- 14890
- InChIKey
- FFMYHKVASPLVBS-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c1CCN(Cc1sc2n3cccc3)C4CCCC(F)N4
- Standard InChI
- InChI=1S/C17H13FN4S/c18-15-4-3-5-16(20-15)22-9-6-12-13(10-19)17(23-14(12)11-22)21-7-1-2-8-21/h1-5,7-8H,6,9,11H2
- Stored Murcko scaffold
- n1ccccc1N2Cc3sc(cc3CC2)-n4cccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.984
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1529198