Molecule card · MolClass #17541

3035031

3035031: 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: 17541
InChIKey: BQGCBYIPOQEGKW-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NC(=O)CN3NCc4c2ccccc2n(C)c4(C3(=O))
Standard InChI: InChI=1S/C20H18N4O3/c1-23-17-9-4-3-8-15(17)16-11-21-24(20(26)19(16)23)12-18(25)22-13-6-5-7-14(10-13)27-2/h3-11H,12H2,1-2H3,(H,22,25)
Stored Murcko scaffold: N1=Cc2c([CH]N1C[CH]Nc3ccccc3)[nH]c4ccccc42

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: 5; 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: 60.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.018; 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 · 3035031