Molecule card · MolClass #13831

3130637

3130637: 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: 13831
InChIKey: HZZGFQQKJOCBJU-BDXGUBEQSA-N
Canonical SMILES: CC(CCN2CCc3nc(c1ccccc1)c(cc3(C2))c4ccccc4)=NOC(C)c5cn(nn5)C6COCC6(O)
Standard InChI: InChI=1S/C32H36N6O3/c1-22(35-41-23(2)29-19-38(36-34-29)30-20-40-21-31(30)39)13-15-37-16-14-28-26(18-37)17-27(24-9-5-3-6-10-24)32(33-28)25-11-7-4-8-12-25/h3-12,17,19,23,30-31,39H,13-16,18,20-21H2,1-2H3/b35-22+/t23-,30-,31-/m1/s1
Stored Murcko scaffold: n1nn(cc1CON=CCCN2Cc3cc(c(nc3CC2)-c4ccccc4)-c5ccccc5)C6COCC6

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.22; 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 · 3130637