Molecule card · MolClass #16468

1983141

1983141: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 16468
InChIKey: IBBVOZRYPSEHKV-UHFFFAOYSA-N
Canonical SMILES: Cc2c(CC(Cl)(Cl)Cl)c1C(=O)CC(C)(C)Cc1n2c3cc(ccc3Cl)C(F)(F)F
Standard InChI: InChI=1S/C20H18Cl4F3NO/c1-10-12(7-19(22,23)24)17-15(8-18(2,3)9-16(17)29)28(10)14-6-11(20(25,26)27)4-5-13(14)21/h4-6H,7-9H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)-n2ccc3[CH]CCCc32

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.

1983236#16198
14736098#44508

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.171 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.146; 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.

Auto-fluorescence Prediction
Dataset #13 · 1983141