Molecule card · MolClass #24293
HMDB12294
HMDB12294: 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
- HMDB12294Metabolite Likeness · compound_name
- MolClass ID
- 24293
- InChIKey
- DTHNGLBXMLDUNS-UHFFFAOYSA-N
- Canonical SMILES
- CN4C=CN(CCCN3c1ccccc1Sc2ccc(cc23)C(F)(F)F)C=C4
- Standard InChI
- InChI=1S/C21H20F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,11-15H,4,9-10H2,1H3
- Stored Murcko scaffold
- S1c2ccccc2N(c3ccccc13)CCCN4C=CNC=C4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.865
- 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.
Metabolite Likeness
Dataset #15 · HMDB12294