Molecule card · MolClass #16393
1988169
1988169: 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
- 16393
- InChIKey
- VLMPCHUBMDIGNS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CCCC1)c2ccc4c(c2)NC3CCCC3C4Cl
- Standard InChI
- InChI=1S/C18H19ClN2O/c19-17-13-6-3-7-15(13)21-16-10-11(8-9-14(16)17)18(22)20-12-4-1-2-5-12/h8-10,12H,1-7H2,(H,20,22)
- Stored Murcko scaffold
- n1c2cc(ccc2cc3c1CCC3)[CH]NC4CCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.406
- 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 · 1988169