Molecule card · MolClass #13464

1379616

1379616: 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: 13464
InChIKey: YQFMOQZODCMSKW-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc3nc1ccccc1n3(CCN2CCOCC2))c5cn(nc5(c4ccccc4))c6ccccc6
Standard InChI: InChI=1S/C29H28N6O2/c36-28(24-21-35(23-11-5-2-6-12-23)32-27(24)22-9-3-1-4-10-22)31-29-30-25-13-7-8-14-26(25)34(29)16-15-33-17-19-37-20-18-33/h1-14,21H,15-20H2,(H,30,31,36)
Stored Murcko scaffold: n1c2ccccc2n(c1N[CH]c3cn(nc3-c4ccccc4)-c5ccccc5)CCN6CCOCC6

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.639; 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 · 1379616