Molecule card · MolClass #15594

1971371

1971371: 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: 15594
InChIKey: DQOPBBDEGXOTAG-UHFFFAOYSA-N
Canonical SMILES: Cc4nn(c1ccccc1)c5OC(N)=C(C#N)C3(C(=O)Nc2ccccc23)c45
Standard InChI: InChI=1S/C21H15N5O2/c1-12-17-19(26(25-12)13-7-3-2-4-8-13)28-18(23)15(11-22)21(17)14-9-5-6-10-16(14)24-20(21)27/h2-10H,23H2,1H3,(H,24,27)
Stored Murcko scaffold: n1cc2c(OC=CC32[CH]Nc4ccccc43)n1-c5ccccc5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.369; 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 · 1971371