Molecule card · MolClass #17506

3120444

3120444: 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: 17506
InChIKey: LTUSHUBSJOFMCI-UHFFFAOYSA-N
Canonical SMILES: N#CCCN(c1ccccc1)C(=O)c2ccc3c(c2)NC4CCCCN4(C3(=O))
Standard InChI: InChI=1S/C22H20N4O2/c23-12-6-14-25(17-7-2-1-3-8-17)21(27)16-10-11-18-19(15-16)24-20-9-4-5-13-26(20)22(18)28/h1-3,7-8,10-11,15H,4-6,9,13-14H2
Stored Murcko scaffold: [N]([CH]c1ccc2[CH]N3C(=Nc2c1)CCCC3)c4ccccc4

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: 6; 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: 61.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.31; 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 · 3120444