Molecule card · MolClass #16442

1362803

1362803: 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: 16442
InChIKey: FUJPQBWDQCKQRG-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)C=2C(=O)CC(C)(C)CC=2(NC1CCNCC1)
Standard InChI: InChI=1S/C16H20N2O2/c1-4-13(19)15-12(9-16(2,3)10-14(15)20)18-11-5-7-17-8-6-11/h5-8H,4,9-10H2,1-3H3,(H,17,18)
Stored Murcko scaffold: n1ccc(cc1)NC2=C[CH]CCC2

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.138; 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 · 1362803