Structure of molecule 6704

Molecule card · MolClass #6704

115550-35-1

115550-35-1: 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
6704
InChIKey
BPFYOAJNDMUVBL-UHFFFAOYSA-N
Canonical SMILES
CN1CCN(CC1)c4c(F)cc2C(=O)C(=CN3c2c4(OCN3(C)))C(=O)O
Standard InChI
InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)
Stored Murcko scaffold
O1c2c(ccc3[CH]C=CN(NC1)c32)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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
76.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
362.356 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.868
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 · 115550-35-1

  • Ames Categorization

    Dataset #6 · 115550-35-1