Molecule card · MolClass #18485

1301814

1301814: 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: 18485
InChIKey: ZOTJTSCHHATPCM-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(nc2nc(nc(C)c12)c3ccccc3)c4c(C)nc(nc4(N))c5ccccc5
Standard InChI: InChI=1S/C26H22N6/c1-15-14-20(22-17(3)29-24(31-23(22)27)18-10-6-4-7-11-18)30-26-21(15)16(2)28-25(32-26)19-12-8-5-9-13-19/h4-14H,1-3H3,(H2,27,29,31)
Stored Murcko scaffold: n1cc(cnc1-c2ccccc2)-c3nc4nc(ncc4cc3)-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: 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: 90.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.343; 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 · 1301814