Molecule card · MolClass #693

LOPAC 00515

LOPAC 00515: 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: L-703,606 oxalateCompound induced Neuronal Stem Cell Differentiation · compound_name
11957605P.falciparum Sensitivity · compound_name
MolClass ID: 693
InChIKey: WSLTYZVXORBNLB-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C(c2ccccc2)C5C(NCc3ccccc3I)C4CCN5(CC4)
Standard InChI: InChI=1S/C27H29IN2/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27,29H,15-19H2
Stored Murcko scaffold: c1ccc(cc1)CNC2C3CCN(CC3)C2C(c4ccccc4)c5ccccc5

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.Ic1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1#153827

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 15.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.415; 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 · 721
P.falciparum Sensitivity
Dataset #8 · 11957605