Molecule card · MolClass #9097
Tiotidine
Tiotidine: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- TiotidineBlood Brain Barrier · compound_name38508Blood Brain Barrier · compound_name
- MolClass ID
- 9097
- InChIKey
- YDDXVAXDYKBWDX-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=NC#N)NCCSCc1csc(NC(N)=N)n1
- Standard InChI
- InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)
- Stored Murcko scaffold
- n1cscc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.117
- 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.
Blood Brain Barrier
Dataset #7 · 38508
Blood Brain Barrier
Dataset #7 · Tiotidine