Structure of molecule 1205

Molecule card · MolClass #1205

LOPAC 00869

LOPAC 00869: 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
(+)-Butaclamol hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
(±)-Butaclamol hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
1205
InChIKey
ZZJYIKPMDIWRSN-UHFFFAOYSA-N
Canonical SMILES
[H]C24(CN5CCC(O)(CC5([H])(c3cccc(CCc1ccccc12)c34))C(C)(C)C)
Standard InChI
InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3
Stored Murcko scaffold
c1ccc2c(c1)CCc3cccc4c3C2CN5CCCCC45

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.

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
23.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
361.521 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.837
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 · 1250

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1251