Molecule card · MolClass #13076

1917797

1917797: 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: 13076
InChIKey: NRGFKRKCPHRNLS-BOPFTXTBSA-N
Canonical SMILES: COc2ccc(OC)c(C=NNC(=O)CN1CCN(C)CC1)c2
Standard InChI: InChI=1S/C16H24N4O3/c1-19-6-8-20(9-7-19)12-16(21)18-17-11-13-10-14(22-2)4-5-15(13)23-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,18,21)/b17-11-
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]CN2CCNCC2

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: 5; 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: 66.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.139; 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 · 1917797