Molecule card · MolClass #2685

548-08-3

548-08-3: 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: 2685
InChIKey: JCTYWRARKVGOBK-UHFFFAOYSA-N
Canonical SMILES: CN4CCc2cc1OCOc1c3c5ccccc5(CC4(c23))
Standard InChI: InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
Stored Murcko scaffold: O1c2cc3c4c(c2OC1)-c5ccccc5CC4NCC3

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.

24191-98-8#3422
517-66-8#4760
3175-89-1#6558
24191-98-8#8117
3175-89-1#8413
548-08-3#8616
17402476#26535
22405464#36432

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.997; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 548-08-3