Structure of molecule 325

Molecule card · MolClass #325

LOPAC 00106

LOPAC 00106: 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
(±)-CGP-12177A hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957517P.falciparum Sensitivity · compound_name
MolClass ID
325
InChIKey
UMQUQWCJKFOUGV-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)NCC(O)COc2cccc1NC(=O)Nc12
Standard InChI
InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)
Stored Murcko scaffold
c1ccc2N[CH]Nc2c1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
82.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
279.335 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.617
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 · 337

  • P.falciparum Sensitivity

    Dataset #8 · 11957517