Molecule card · MolClass #287

LOPAC 00028

LOPAC 00028: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Y-27632 dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 287
InChIKey: IYOZTVGMEWJPKR-UHFFFAOYSA-N
Canonical SMILES: CC(N)C1CCC(CC1)C(=O)Nc2ccncc2
Standard InChI: InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)
Stored Murcko scaffold: n1ccc(cc1)N[CH]C2CCCCC2

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.

9901617#9521
Cl.Cl.CC(N)C1CCC(CC1)C(=O)Nc1ccncc1#153588

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.862; 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 · 299