Molecule card · MolClass #207

LOPAC 00349

LOPAC 00349: 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: AC 915 oxalateCompound induced Neuronal Stem Cell Differentiation · compound_name
11957441P.falciparum Sensitivity · compound_name
MolClass ID: 207
InChIKey: CYVORFBBJKNNDO-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)Cl)OCCN2CCCC2
Standard InChI: InChI=1S/C14H17Cl2NO2/c15-12-4-3-11(9-13(12)16)10-14(18)19-8-7-17-5-1-2-6-17/h3-4,9H,1-2,5-8,10H2
Stored Murcko scaffold: O([CH]Cc1ccccc1)CCN2CCCC2

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.

OC(=O)C(O)=O.Clc1ccc(CC(=O)OCCN2CCCC2)cc1Cl#151985

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.197 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.373; 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 · 215
P.falciparum Sensitivity
Dataset #8 · 11957441