Molecule card · MolClass #53955

S 14801

S 14801: 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: S 14801Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 53955
InChIKey: MSDHJAWQEZOXGV-ZHACJKMWSA-N
Canonical SMILES: O=[N+]([O-])C=Cc1ccc(cc1)OCc2ccccc2
Standard InChI: InChI=1S/C15H13NO3/c17-16(18)11-10-13-6-8-15(9-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-10+
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
103673719#25169
22404295#34897
24793247#49557
22416576#49863
22413754#49899
22408201#50033
22405294#50194

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 255.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.812; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 14801