Molecule card · MolClass #14454

3188390

3188390: 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: 14454
InChIKey: UPHLQFUEHPBYRH-RFBIWTDZSA-N
Canonical SMILES: COP(=O)(N=C4CC(=CC(C1CC1)N4(Cc2cc3OCOc3(cc2Br)))c5ccc(CO)cc5)OC
Standard InChI: InChI=1S/C25H28BrN2O6P/c1-31-35(30,32-2)27-25-11-19(17-5-3-16(14-29)4-6-17)9-22(18-7-8-18)28(25)13-20-10-23-24(12-21(20)26)34-15-33-23/h3-6,9-10,12,18,22,29H,7-8,11,13-15H2,1-2H3/b27-25-
Stored Murcko scaffold: O1c2ccc(cc2OC1)CN3[CH]CC(=CC3C4CC4)c5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.12; 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 · 3188390