Molecule card · MolClass #16127

1672206

1672206: 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: 16127
InChIKey: OBCYUADYGHLOJJ-UHFFFAOYSA-N
Canonical SMILES: Cc2nnc(Nc1ccc(cc1)C(=O)NCCO)c3ccccc23
Standard InChI: InChI=1S/C18H18N4O2/c1-12-15-4-2-3-5-16(15)17(22-21-12)20-14-8-6-13(7-9-14)18(24)19-10-11-23/h2-9,23H,10-11H2,1H3,(H,19,24)(H,20,22)
Stored Murcko scaffold: n1nc(Nc2ccccc2)c3ccccc3c1

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.

1262359#15780
1609524#17764
14729578#47267

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.89; 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 · 1672206