Molecule card · MolClass #5972

NOCAS_M237

NOCAS_M237: 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: 5972
InChIKey: QUTKAZRSRKFOMI-UHFFFAOYSA-N
Canonical SMILES: CC3CCCCN3(CCCNCC(=O)Nc1c(c(C)nn1(C))C(=O)c2ccccc2(F))
Standard InChI: InChI=1S/C23H32FN5O2/c1-16-9-6-7-13-29(16)14-8-12-25-15-20(30)26-23-21(17(2)27-28(23)3)22(31)18-10-4-5-11-19(18)24/h4-5,10-11,16,25H,6-9,12-15H2,1-3H3,(H,26,30)
Stored Murcko scaffold: n1cc([CH]c2ccccc2)c([nH]1)N[CH]CNCCCN3CCCCC3

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.

No other molecules currently have this stored scaffold.

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.407; 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 · NOCAS_M237
Ames Categorization
Dataset #6 · 85723-20-2