Molecule card · MolClass #14660

1977037

1977037: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14660
InChIKey: DZJTYZORDUTDAE-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)n3ncc2c(ncnc23)N4CC5CC(C4)C6CCCC(=O)N6(C5)
Standard InChI: InChI=1S/C23H22N6O/c1-15-4-2-5-18(8-15)29-23-19(10-26-29)22(24-14-25-23)27-11-16-9-17(13-27)20-6-3-7-21(30)28(20)12-16/h2-8,10,14,16-17H,9,11-13H2,1H3
Stored Murcko scaffold: n1cnc(c2cnn(-c3ccccc3)c12)N4CC5C6=CC=C[CH]N6CC(C4)C5

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.

26668393#30618
O=C1C=CC=C2C3CC(CN(C3)c3ncnc4n(ncc34)c3ccccc3)CN12#151692

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.265; 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 · 1977037