Molecule card · MolClass #16891

1985194

1985194: 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: 16891
InChIKey: WBMLGGOQLFXYTH-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCC1C(C)N(CC)c2cc(nn2(C1(=O)))c3ccccc3(OC)
Standard InChI: InChI=1S/C21H25N3O4/c1-5-23-14(3)15(11-12-20(25)28-6-2)21(26)24-19(23)13-17(22-24)16-9-7-8-10-18(16)27-4/h7-10,13H,5-6,11-12H2,1-4H3
Stored Murcko scaffold: n1c(cc2NC=C[CH]n12)-c3ccccc3

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.

4247069#33287

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.515; 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 · 1985194