Molecule card · MolClass #15191

1988400

1988400: 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: 15191
InChIKey: PCVBNBICSTUXDS-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4ccc(CN3CNc2c(cnn2(c1ccccc1))C3(=O))o4
Standard InChI: InChI=1S/C18H14N4O4/c1-25-18(24)15-8-7-13(26-15)10-21-11-19-16-14(17(21)23)9-20-22(16)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
Stored Murcko scaffold: N1=CN([CH]c2cnn(-c3ccccc3)c12)Cc4occc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.83; 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 · 1988400