Molecule card · MolClass #620
LOPAC 00315
LOPAC 00315: 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
- Indatraline hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 620
- InChIKey
- SVFXPTLYMIXFRX-UHFFFAOYSA-N
- Canonical SMILES
- CNC2CC(c1ccc(c(c1)Cl)Cl)c3ccccc23
- Standard InChI
- InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccccc3CC2
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.
- 10314472#9509
- Cl.CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc12#153747
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.203 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.575
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 645