Molecule card · MolClass #17014

1907969

1907969: 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: 17014
InChIKey: AOUYYCNJLIGUTK-KAMYIIQDSA-N
Canonical SMILES: CCOC3=NN(c1ccc(cc1)Cl)C(=O)C3(=CNN2CCOCC2)
Standard InChI: InChI=1S/C16H19ClN4O3/c1-2-24-15-14(11-18-20-7-9-23-10-8-20)16(22)21(19-15)13-5-3-12(17)4-6-13/h3-6,11,18H,2,7-10H2,1H3/b14-11-
Stored Murcko scaffold: N1=CC(=CNN2CCOCC2)[CH]N1c3ccccc3

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: 7; 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: 66.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.801 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.412; 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 · 1907969