Molecule card · MolClass #16351

3041260

3041260: 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: 16351
InChIKey: MGIRQMQOVWUCIH-UHFFFAOYSA-N
Canonical SMILES: CC3=NCCNC=4C(=O)N(c1ccccc1)C(C2CCCNC2)C3=4
Standard InChI: InChI=1S/C19H18N4O/c1-13-16-17(22-11-10-21-13)19(24)23(15-7-3-2-4-8-15)18(16)14-6-5-9-20-12-14/h2-9,12,18,22H,10-11H2,1H3
Stored Murcko scaffold: n1cccc(c1)C2C=3C=NCCNC3[CH]N2c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.708; 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 · 3041260