Molecule card · MolClass #14601

3574253

3574253: 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: 14601
InChIKey: DKIFKYBAYKPGEG-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C3=C2C=CC(=N)C=C2N(C)c4cc(ccc34)N(C)C
Standard InChI: InChI=1S/C24H26N4/c1-26(2)18-9-6-16(7-10-18)24-20-12-8-17(25)14-22(20)28(5)23-15-19(27(3)4)11-13-21(23)24/h6-15,25H,1-5H3
Stored Murcko scaffold: c1ccc(cc1)C=2c3ccccc3Nc4ccccc42

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.

3573931#14550
3574094#14576
3574172#14588
3574176#14589
3574333#14610
3574337#14611
3574474#14631

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.168; 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 · 3574253