Molecule card · MolClass #15102

1230538

1230538: 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: 15102
InChIKey: KYVGPJDGOUTBND-UHFFFAOYSA-N
Canonical SMILES: Cc4nnc(Nc1ccc3c(c1)ncn3(c2ccccc2))c5ccccc45
Standard InChI: InChI=1S/C22H17N5/c1-15-18-9-5-6-10-19(18)22(26-25-15)24-16-11-12-21-20(13-16)23-14-27(21)17-7-3-2-4-8-17/h2-14H,1H3,(H,24,26)
Stored Murcko scaffold: n1nc(Nc2ccc3c(ncn3-c4ccccc4)c2)c5ccccc5c1

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.633; 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 · 1230538