Structure of molecule 6289

Molecule card · MolClass #6289

119914-60-2

119914-60-2: 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

MolClass ID
6289
InChIKey
AIJTTZAVMXIJGM-UHFFFAOYSA-N
Canonical SMILES
CC1CN(CCN1)c2cc4c(c(C)c2(F))C(=O)C(=CN4(C3CC3))C(=O)O
Standard InChI
InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)
Stored Murcko scaffold
C=1[CH]c2ccc(cc2N(C1)C3CC3)N4CCNCC4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
72.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
359.395 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.178
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.

  • Toxicity Benchmark

    Dataset #5 · 119914-60-2

  • Ames Categorization

    Dataset #6 · 119914-60-2