Molecule card · MolClass #13830

3132273

3132273: 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: 13830
InChIKey: WUZCQWGJCAFCNP-IHRVJJBESA-N
Canonical SMILES: COc1cccc(c1)C5Oc2ccc(cc2C(=NOC(C)c3cn(nn3)C(CO)Cc4ccccc4)C5(O))OC
Standard InChI: InChI=1S/C30H32N4O6/c1-19(26-17-34(33-31-26)22(18-35)14-20-8-5-4-6-9-20)40-32-28-25-16-24(38-3)12-13-27(25)39-30(29(28)36)21-10-7-11-23(15-21)37-2/h4-13,15-17,19,22,29-30,35-36H,14,18H2,1-3H3/b32-28+/t19-,22+,29+,30-/m1/s1
Stored Murcko scaffold: n1nn(cc1CON=C2c3ccccc3OC(c4ccccc4)C2)CCc5ccccc5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.534; 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 · 3132273