Molecule card · MolClass #16264

3024223

3024223: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16264
InChIKey: OTJIEDAOKBPABO-UHFFFAOYSA-N
Canonical SMILES: O=C2CCC(c1ccccc1)c3cc(ccc23)OC4C(F)C(NC(F)C4Cl)N5CCOCC5
Standard InChI: InChI=1S/C25H21ClF2N2O3/c26-21-23(22(27)25(29-24(21)28)30-10-12-32-13-11-30)33-16-6-7-18-19(14-16)17(8-9-20(18)31)15-4-2-1-3-5-15/h1-7,14,17H,8-13H2
Stored Murcko scaffold: n1ccc(Oc2ccc3[CH]CCC(c4ccccc4)c3c2)cc1N5CCOCC5

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: 3; 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: 51.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.897 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.112; 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 · 3024223