Molecule card · MolClass #13748

3001156

3001156: 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: 13748
InChIKey: DUKDHUXCWLIVPN-PWJHAUSYSA-N
Canonical SMILES: CC(=C)C1CCC(=CC1)C(O)C4C=CC2C(=O)NC(=O)C2N4(Nc3ccccn3)
Standard InChI: InChI=1S/C22H26N4O3/c1-13(2)14-6-8-15(9-7-14)20(27)17-11-10-16-19(22(29)24-21(16)28)26(17)25-18-5-3-4-12-23-18/h3-5,8,10-12,14,16-17,19-20,27H,1,6-7,9H2,2H3,(H,23,25)(H,24,28,29)/t14-,16?,17?,19?,20?/m1/s1
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)CC4=CCCCC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.239; 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 · 3001156