Molecule card · MolClass #18264
1568869
1568869: 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
- 18264
- InChIKey
- VBFPALVWODRKFN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)NC2CCC(=O)N(C2)Cc3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C19H15Cl2N3O2/c20-16-7-4-8-17(21)15(16)12-24-11-14(9-10-18(24)25)23-19(26)22-13-5-2-1-3-6-13/h1-11H,12H2,(H2,22,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NC=2C=C[CH]N(C2)Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.798
- 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 · 1568869