Molecule card · MolClass #15802

1968261

1968261: 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: 15802
InChIKey: QMFLSXUJAJXWIR-UHFFFAOYSA-N
Canonical SMILES: CC(C)C3Nc1ccccc1C4C(=O)N(CCCn2ccnc2)C(=O)C34
Standard InChI: InChI=1S/C20H20N4O2/c1-13(2)18-17-16(14-6-3-4-7-15(14)22-18)19(25)24(20(17)26)10-5-9-23-11-8-21-12-23/h3-4,6-8,11-13H,5,9-10H2,1-2H3
Stored Murcko scaffold: n1ccn(c1)CCCn2cc3cnc4ccccc4c3c2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.161; 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 · 1968261