Molecule card · MolClass #14737

1987154

1987154: 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: 14737
InChIKey: LUUYLMVPMUQSFA-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc4NC(Nc1ccc2NC(=O)Nc2(c1))C(Nc4(c3))n5nc(C)cc5(C)
Standard InChI: InChI=1S/C21H17N7O/c1-11-4-6-15-17(8-11)24-20(28-13(3)9-12(2)27-28)19(23-15)22-14-5-7-16-18(10-14)26-21(29)25-16/h4-10H,1-3H3,(H,22,23)
Stored Murcko scaffold: N=1[CH]N=c2cc(ccc12)Nc3nc4ccccc4nc3-n5nccc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.714; 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 · 1987154