Molecule card · MolClass #15474

1288369

1288369: 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: 15474
InChIKey: WPXNMTZIMMHWCK-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)N4CCn3c4(nc2c3(C(=O)N(C)C(=O)N2(C)))
Standard InChI: InChI=1S/C16H17N5O2/c1-10-5-4-6-11(9-10)20-7-8-21-12-13(17-15(20)21)18(2)16(23)19(3)14(12)22/h4-6,9H,7-8H2,1-3H3
Stored Murcko scaffold: n1c2N[CH]N[CH]c2n3c1N(c4ccccc4)CC3

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.466; 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 · 1288369