Molecule card · MolClass #17781

1943787

1943787: 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: 17781
InChIKey: DZTSSJKHLIDAEV-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(CC(=O)C(=CNC1NCC(CC1Cl)C(F)(F)F)C(=O)C2)
Standard InChI: InChI=1S/C15H14ClF3N2O2/c1-14(2)4-11(22)9(12(23)5-14)7-21-13-10(16)3-8(6-20-13)15(17,18)19/h3,6-7H,4-5H2,1-2H3,(H,20,21)
Stored Murcko scaffold: n1ccccc1NC=C2[CH]CCC[CH]2

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.

Cc1cccc(NC=C2C(=O)CC(C)(C)CC2=O)n1#152287

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.733 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.748; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1943787