Molecule card · MolClass #14330

3187224

3187224: 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: 14330
InChIKey: VLBYUIMUGVKBFB-WWIWEHRJSA-N
Canonical SMILES: OCCCC=4CC(=NP(=O)(Oc1ccccc1)Oc2ccccc2)N(Cc3cccc(c3)OC(F)(F)F)C(C=4)c5cccs5
Standard InChI: InChI=1S/C32H30F3N2O5PS/c33-32(34,35)40-28-16-7-10-25(20-28)23-37-29(30-17-9-19-44-30)21-24(11-8-18-38)22-31(37)36-43(39,41-26-12-3-1-4-13-26)42-27-14-5-2-6-15-27/h1-7,9-10,12-17,19-21,29,38H,8,11,18,22-23H2/b36-31-
Stored Murcko scaffold: N(=C1N(Cc2ccccc2)C(C=CC1)c3sccc3)P(Oc4ccccc4)Oc5ccccc5

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 642.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.206; 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 · 3187224