Molecule card · MolClass #16551

1543973

1543973: 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: 16551
InChIKey: YYTAYINRPUJPNH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2CNCCc2(c1)
Standard InChI: InChI=1S/C10H13NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-3,6,11H,4-5,7H2,1H3
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.

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24827139#27878
3712125#29755
24804424#30019
22411850#35806
850378#37508
842954#38761
864779#42309
Br.CC1NCCc2cc(O)c(O)cc12#155309

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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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 163.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.606; 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 · 1543973