Molecule card · MolClass #14326

3187210

3187210: 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: 14326
InChIKey: OZJMAAQQPZRPMM-UHFFFAOYSA-N
Canonical SMILES: C=CC1c2cc(O)c(cc2(CCN1(C)))OC
Standard InChI: InChI=1S/C13H17NO2/c1-4-11-10-8-12(15)13(16-3)7-9(10)5-6-14(11)2/h4,7-8,11,15H,1,5-6H2,2-3H3
Stored Murcko scaffold: c1ccc2c(c1)CNCC2

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 00040#280
Salsolinol hydrobromide#1572
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Isoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochloride#1731
37597-20-9#2870
91-21-4#6767
6604742#9781
1543973#16551
ZINC20398300#23740
HMDB01189#23982
HMDB05199#24161
HMDB06468#24193
24827139#27878
3712125#29755
24804424#30019
22411850#35806
850378#37508
842954#38761
864779#42309
Br.CC1NCCc2cc(O)c(O)cc12#155309

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 219.28 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.34; 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.

Auto-fluorescence Prediction
Dataset #13 · 3187210