Molecule card · MolClass #25169

103673719

103673719: 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

Imported compound names: 103673719Liver Toxcicity · compound_name
MolClass ID: 25169
InChIKey: VHGCDTVCOLNTBX-QGZVFWFLSA-N
Canonical SMILES: CNCCC(Oc1ccccc1(C))c2ccccc2
Standard InChI: InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)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 00909#433
LOPAC 00132#828
LOPAC 01274#1118
Monobenzone#1994
163930-30-1#3783
61439-60-9#6515
3048-12-2#8029
9884593#9522
9798284#9531
3614389#12100
3614392#12101
3614394#12102
3891#22259
22404295#34897
24793247#49557
22416576#49863
22413754#49899
22408201#50033
22405294#50194
17504094#50718

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 255.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.948; 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.

Liver Toxcicity
Dataset #17 · 103673719