Molecule card · MolClass #15145

1968128

1968128: 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: 15145
InChIKey: VXYYGKFSRKZTLZ-QGMBQPNBSA-N
Canonical SMILES: Cc2nn(c(C)c2(C=NNC(=O)Cn1cncn1))c3ccccc3
Standard InChI: InChI=1S/C16H17N7O/c1-12-15(8-18-20-16(24)9-22-11-17-10-19-22)13(2)23(21-12)14-6-4-3-5-7-14/h3-8,10-11H,9H2,1-2H3,(H,20,24)/b18-8+
Stored Murcko scaffold: n1cnn(c1)C[CH]NN=Cc2cnn(c2)-c3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.366; 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 · 1968128