Molecule card · MolClass #15532
3121143
3121143: 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
- 15532
- InChIKey
- LHDYMQIHWHTGQJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(Nc2ccc(cc12)NC(NC3CC3)=S)N4CCN(C)CC4
- Standard InChI
- InChI=1S/C19H25N5S/c1-13-11-18(24-9-7-23(2)8-10-24)22-17-6-5-15(12-16(13)17)21-19(25)20-14-3-4-14/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H2,20,21,25)
- Stored Murcko scaffold
- n1c2ccc(cc2ccc1N3CCNCC3)N[CH]NC4CC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.207
- 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 · 3121143