Molecule card · MolClass #18211

1915868

1915868: 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: 18211
InChIKey: DAMFNMJHCRMTMO-SFQUDFHCSA-N
Canonical SMILES: COC(=O)NC(C)=C2Nc1ccccc1C(NC2(=O))c3ccc(cc3)OC
Standard InChI: InChI=1S/C20H21N3O4/c1-12(21-20(25)27-3)17-19(24)23-18(13-8-10-14(26-2)11-9-13)15-6-4-5-7-16(15)22-17/h4-11,18,22H,1-3H3,(H,21,25)(H,23,24)/b17-12+
Stored Murcko scaffold: c1ccc(cc1)C2N[CH][CH]Nc3ccccc32

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.684; 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 · 1915868