Molecule card · MolClass #16219

1875198

1875198: 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: 16219
InChIKey: MQYIEWLAHBVFTL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3CC1C(=O)N4CC(C)CCC4(NC1N(Cc2ccco2)C3(=N))
Standard InChI: InChI=1S/C20H18N4O4/c1-3-27-20(26)14-9-15-18(24(17(14)21)11-13-5-4-8-28-13)22-16-7-6-12(2)10-23(16)19(15)25/h4-10,21H,3,11H2,1-2H3
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C=3C=C[CH]N(C13)Cc4occc4

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: 80.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.723; 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 · 1875198