Structure of molecule 421

Molecule card · MolClass #421

LOPAC 00481

LOPAC 00481: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
(±) trans-U-50488 methanesulfonateCompound induced Neuronal Stem Cell Differentiation · compound_name
(-)-cis-(1S,2R)-U-50488 tartrateCompound induced Neuronal Stem Cell Differentiation · compound_name
(+)-trans-(1R,2R)-U-50488 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
(-)-trans-(1S,2S)-U-50488 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
421
InChIKey
VQLPLYSROCPWFF-UHFFFAOYSA-N
Canonical SMILES
CN(C(=O)Cc1ccc(c(c1)Cl)Cl)C2CCCCC2N3CCCC3
Standard InChI
InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3
Stored Murcko scaffold
[N]([CH]Cc1ccccc1)C2CCCCC2N3CCCC3

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
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
23.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.329 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.28
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 · 1214

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1224

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 436

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 696