Molecule card · MolClass #305

LOPAC 00179

LOPAC 00179: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 10-(alpha-Diethylaminopropionyl)-phenothiazine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
10-(alpha-Diethylaminopropionyl)-phenothiazine hydrochlorideCompound accumulation in C. elegans · compound_name
MolClass ID: 305
InChIKey: QCEWCMMSOWEHFC-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(C)C(=O)N3c1ccccc1Sc2ccccc23
Standard InChI: InChI=1S/C19H22N2OS/c1-4-20(5-2)14(3)19(22)21-15-10-6-8-12-17(15)23-18-13-9-7-11-16(18)21/h6-14H,4-5H2,1-3H3
Stored Murcko scaffold: [N]1c2ccccc2Sc3ccccc13

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.

Cl.CCN(CC)C(C)C(=O)N1c2ccccc2Sc2ccccc12#153668

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: 48.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.054; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 317
Compound accumulation in C. elegans
Dataset #4 · -2.86662698845847