Molecule card · MolClass #14419

3189528

3189528: 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: 14419
InChIKey: OMKYQJZQOYPTDK-DIGXQUICSA-N
Canonical SMILES: OCc1ccc(cc1)C=6CC(=NP(=O)(Oc2ccccc2)Oc3ccccc3)N(Cc5c(c4ccccc4s5)Cl)C(C=6)C7CC7
Standard InChI: InChI=1S/C36H32ClN2O4PS/c37-36-31-13-7-8-14-33(31)45-34(36)23-39-32(27-19-20-27)21-28(26-17-15-25(24-40)16-18-26)22-35(39)38-44(41,42-29-9-3-1-4-10-29)43-30-11-5-2-6-12-30/h1-18,21,27,32,40H,19-20,22-24H2/b38-35-
Stored Murcko scaffold: N(=C1N(Cc2sc3ccccc3c2)C(C=C(c4ccccc4)C1)C5CC5)P(Oc6ccccc6)Oc7ccccc7

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 655.144 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.644; 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 · 3189528