Molecule card · MolClass #12578

1914316

1914316: 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: 12578
InChIKey: FBPBEXTUCRPYAR-UHFFFAOYSA-N
Canonical SMILES: CCOP(=O)(OCC)C(Nc1ccc(c(c1)Cl)Cl)c2ccc(cc2)Br
Standard InChI: InChI=1S/C17H19BrCl2NO3P/c1-3-23-25(22,24-4-2)17(12-5-7-13(18)8-6-12)21-14-9-10-15(19)16(20)11-14/h5-11,17,21H,3-4H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)NCc2ccccc2

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.

(3-chloro-4-fluorophenyl)(4-methoxybenzyl)amine#2094
2045-52-5#2987
92-59-1#5415
833988#10662
833981#10663
766823#10709
1914321#12579
1914360#12584
1698#20172
1778#20252
ZINC20430546#23589
26660820#33857
22414337#34805
7974262#35365
24821890#49156
22403684#50186
22403589#50187
17505464#50689
17415096#50867
17415143#50868

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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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.121 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.279; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1914316