Molecule card · MolClass #15794

3035869

3035869: 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: 15794
InChIKey: AGNDUUSHAZHRNZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)NCc2noc3ccccc23
Standard InChI: InChI=1S/C17H22N4O4/c1-2-24-17(23)21-9-7-12(8-10-21)19-16(22)18-11-14-13-5-3-4-6-15(13)25-20-14/h3-6,12H,2,7-11H2,1H3,(H2,18,19,22)
Stored Murcko scaffold: n1oc2ccccc2c1CN[CH]NC3CC[N]CC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.917; 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 · 3035869