Molecule card · MolClass #7784

118745-11-2

118745-11-2: 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: 7784
InChIKey: ZRCLQGADDKPGRP-VOTSOKGWSA-N
Canonical SMILES: O=CN(O)c2ccc(C=Cc1ccccc1)cc2
Standard InChI: InChI=1S/C15H13NO2/c17-12-16(18)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-12,18H/b7-6+
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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.27 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.13; 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.

Ames Categorization
Dataset #6 · 118745-11-2