Molecule card · MolClass #24583
K781-2301
K781-2301: 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
- K781-2301Compound aggregation · compound_name
- MolClass ID
- 24583
- InChIKey
- UCCLSTYKYXVNIH-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(Cc1c(F)cccc1(F))sc4nc2ccccc2n34
- Standard InChI
- InChI=1S/C17H12F2N2S/c1-10-16(9-11-12(18)5-4-6-13(11)19)22-17-20-14-7-2-3-8-15(14)21(10)17/h2-8H,9H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3cc(sc13)Cc4ccccc4
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
- 1
- 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
- 45.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.282
- 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.
Compound aggregation
Dataset #16 · K781-2301