Molecule card · MolClass #5345

114231-14-0

114231-14-0: 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: 5345
InChIKey: MYSNSNGSKLLDBP-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c(c(c1)N3C(=CC(=O)C(C)=C3(c2ccc(F)cc2))c4ccccc4)Cl
Standard InChI: InChI=1S/C26H21ClFNO3/c1-16-23(30)15-21(17-7-5-4-6-8-17)29(26(16)18-9-11-19(28)12-10-18)22-13-20(31-2)14-24(32-3)25(22)27/h4-15H,1-3H3
Stored Murcko scaffold: c1ccc(cc1)C2=C[CH]C=C(c3ccccc3)N2c4ccccc4

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: 2; 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: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.902 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.003; 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 · 114231-14-0
Ames Categorization
Dataset #6 · 114231-14-0