Molecule card · MolClass #16282

3176215

3176215: 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: 16282
InChIKey: FYBHCRQFSFYWPY-UHFFFAOYSA-N
Canonical SMILES: C1CCC(CC1)n5cnc4c(Nc2ccc(cc2)N3CCOCC3)nc(nc45)Oc7cccc6ccccc67
Standard InChI: InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)
Stored Murcko scaffold: n1cn(c2nc(nc(Nc3ccc(cc3)N4CCOCC4)c12)Oc5cccc6ccccc56)C7CCCCC7

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.998; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3176215