Molecule card · MolClass #14322

3187134

3187134: 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: 14322
InChIKey: MLRIPXKDELPLKK-IHFXRMRWSA-N
Canonical SMILES: OCc1ccc(cc1)C=5CC(=NP(=O)(Oc2ccccc2)Oc3ccccc3)N(Cc4cccc(c4)OC(F)(F)F)C(C=5)c6cccs6
Standard InChI: InChI=1S/C36H30F3N2O5PS/c37-36(38,39)44-32-14-7-9-27(21-32)24-41-33(34-15-8-20-48-34)22-29(28-18-16-26(25-42)17-19-28)23-35(41)40-47(43,45-30-10-3-1-4-11-30)46-31-12-5-2-6-13-31/h1-22,33,42H,23-25H2/b40-35-
Stored Murcko scaffold: N(=C1N(Cc2ccccc2)C(C=C(c3ccccc3)C1)c4sccc4)P(Oc5ccccc5)Oc6ccccc6

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 690.67 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.63; 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 · 3187134