Molecule card · MolClass #16976

1592111

1592111: 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: 16976
InChIKey: SRHKBWGJBLIXOO-UHFFFAOYSA-N
Canonical SMILES: CC=3Nc1nnnn1C(C2CCCCN2)C=3C(=O)Nc4ccccc4
Standard InChI: InChI=1S/C17H15N7O/c1-11-14(16(25)20-12-7-3-2-4-8-12)15(13-9-5-6-10-18-13)24-17(19-11)21-22-23-24/h2-10,15H,1H3,(H,20,25)(H,19,21,23)
Stored Murcko scaffold: n1nc2NC=C([CH]Nc3ccccc3)C(c4ncccc4)n2n1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.948; 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 · 1592111