Molecule card · MolClass #23697

ZINC09307680

ZINC09307680: 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

Imported compound names: ZINC09307680Metabolite Likeness · compound_name
MolClass ID: 23697
InChIKey: ZVAQOHPJYMJEGR-HXUWFJFHSA-N
Canonical SMILES: CC3(C)(Cc4nc(nc(NN(C(=O)C1CCCO1)C(=O)c2ccco2)c4(CO3))c5ccccc5)
Standard InChI: InChI=1S/C25H26N4O5/c1-25(2)14-18-17(15-34-25)22(27-21(26-18)16-8-4-3-5-9-16)28-29(23(30)19-10-6-12-32-19)24(31)20-11-7-13-33-20/h3-6,8-10,12,20H,7,11,13-15H2,1-2H3,(H,26,27,28)/t20-/m1/s1
Stored Murcko scaffold: n1c(nc2c(c1NN([CH]c3occc3)[CH]C4OCCC4)COCC2)-c5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.488; 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.

Metabolite Likeness
Dataset #15 · ZINC09307680