Molecule card · MolClass #16914

1987779

1987779: 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: 16914
InChIKey: AFARTCQWZVTVJO-UHFFFAOYSA-N
Canonical SMILES: COc2ccc3cc4c(N)nn(C(=O)Cc1ccccc1(OC))c4(nc3(c2))
Standard InChI: InChI=1S/C20H18N4O3/c1-26-14-8-7-12-9-15-19(21)23-24(20(15)22-16(12)11-14)18(25)10-13-5-3-4-6-17(13)27-2/h3-9,11H,10H2,1-2H3,(H2,21,23)
Stored Murcko scaffold: n1cc2cc3ccccc3nc2n1[CH]Cc4ccccc4

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: 2; 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: 92.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.276; 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 · 1987779