Molecule card · MolClass #13278

1139961

1139961: 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: 13278
InChIKey: FAOQDLXQZHETQS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C(C)C)c(c1)Oc2ccc(cc2)c3nc(N)nc(N)n3
Standard InChI: InChI=1S/C19H21N5O/c1-11(2)15-9-4-12(3)10-16(15)25-14-7-5-13(6-8-14)17-22-18(20)24-19(21)23-17/h4-11H,1-3H3,(H4,20,21,22,23,24)
Stored Murcko scaffold: n1cnc(nc1)-c2ccc(Oc3ccccc3)cc2

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.

Cc1ccc(Oc2ccc(cc2)c2nc(N)nc(N)n2)cc1C#150996

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.997; 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.

Xenopus Actin Polymerization
Dataset #12 · 1139961