Molecule card · MolClass #14476

3221322

3221322: 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: 14476
InChIKey: OGAQQSZLNMDWKX-QLYXXIJNSA-N
Canonical SMILES: COP(=O)(N=C3CC(CCCO)=CC(c1cccs1)N3(Cc2cccc(c2)OC(F)(F)F))OC
Standard InChI: InChI=1S/C22H26F3N2O5PS/c1-30-33(29,31-2)26-21-14-16(7-4-10-28)13-19(20-9-5-11-34-20)27(21)15-17-6-3-8-18(12-17)32-22(23,24)25/h3,5-6,8-9,11-13,19,28H,4,7,10,14-15H2,1-2H3/b26-21-
Stored Murcko scaffold: s1cccc1C2C=CC[CH]N2Cc3ccccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.372; 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 · 3221322