Molecule card · MolClass #18373

2068282

2068282: 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: 18373
InChIKey: DHNCWQIFLXBPEU-UHFFFAOYSA-N
Canonical SMILES: C=CCN3C(=O)C(C(=O)NC(C)(C)C)C2CC3(C)(Oc1ccccc12)
Standard InChI: InChI=1S/C20H26N2O3/c1-6-11-22-18(24)16(17(23)21-19(2,3)4)14-12-20(22,5)25-15-10-8-7-9-13(14)15/h6-10,14,16H,1,11-12H2,2-5H3,(H,21,23)
Stored Murcko scaffold: [N]1[CH]CC2c3ccccc3OC1C2

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.

4245746#29554
CCN(CC)C(=O)C1C2CC(C)(Oc3ccccc23)N(CCO)C1=O#151304

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.904; 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.

Auto-fluorescence Prediction
Dataset #13 · 2068282