Molecule card · MolClass #15780

1262359

1262359: 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: 15780
InChIKey: CXJZHEAMQDREAG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)Cc2nnc(Nc1cc(C)ccc1(C))c3ccccc23
Standard InChI: InChI=1S/C20H21N3O2/c1-4-25-19(24)12-18-15-7-5-6-8-16(15)20(23-22-18)21-17-11-13(2)9-10-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,23)
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.

1672206#16127
1609524#17764
14729578#47267

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.72; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1262359