Molecule card · MolClass #17130

1918767

1918767: 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: 17130
InChIKey: SYTLBLADPXANHR-UHFFFAOYSA-N
Canonical SMILES: CC34(CCOCC4(C3(C(=O)Nc2cccc1ccccc12)))
Standard InChI: InChI=1S/C18H19NO2/c1-18-9-10-21-11-14(18)16(18)17(20)19-15-8-4-6-12-5-2-3-7-13(12)15/h2-8,14,16H,9-11H2,1H3,(H,19,20)
Stored Murcko scaffold: O1CCC2C([CH]Nc3cccc4ccccc43)C2C1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.06; 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 · 1918767