Molecule card · MolClass #12443

1912328

1912328: 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: 12443
InChIKey: KLOSFCYARRGNBI-ONEGZZNKSA-N
Canonical SMILES: CC(=O)Nc2ccc(C=Cc1ccc(cc1S(=O)(=O)O)NC(C)=O)c(c2)S(=O)(=O)O
Standard InChI: InChI=1S/C18H18N2O8S2/c1-11(21)19-15-7-5-13(17(9-15)29(23,24)25)3-4-14-6-8-16(20-12(2)22)10-18(14)30(26,27)28/h3-10H,1-2H3,(H,19,21)(H,20,22)(H,23,24,25)(H,26,27,28)/b4-3+
Stored Murcko scaffold: c1ccc(cc1)C=Cc2ccccc2

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.

LOPAC 01042#697
LOPAC 01122#842
LOPAC 00461#1030
LOPAC 00203#1115
Diethylstilbestrol#1851
PINOSYLVIN METHYL ETHER#2072
TRIACETYLRESVERATROL#2122
DIETHYLSTILBESTROL#2144
RESVERATROL#2159
RESVERATROL 4'-METHYL ETHER#2204
N,N,N-trimethyl-1-(4-trans-stilbenoxy)-2-propylammonium iodide#2352
MG 624#2356
74518-99-3#2471
81-11-8#2723
130-80-3#2874
108618-29-7#3419
118745-12-3#3965
843-23-2#4008
621-96-5#4300
4309-66-4#5204

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.342; 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 · 1912328