Molecule card · MolClass #15140
1909977
1909977: 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
- 15140
- InChIKey
- RVAPNDUMNSVSIW-UHFFFAOYSA-N
- Canonical SMILES
- CCCCSc3nnc(c2cc1c(nn(C)c1s2)C(F)(F)F)n3(C)
- Standard InChI
- InChI=1S/C14H16F3N5S2/c1-4-5-6-23-13-19-18-11(21(13)2)9-7-8-10(14(15,16)17)20-22(3)12(8)24-9/h7H,4-6H2,1-3H3
- Stored Murcko scaffold
- n1nc([nH]c1)-c2sc3[nH]ncc3c2
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.
- 17410964#29563
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.691
- 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 · 1909977