Molecule card · MolClass #12883

1916464

1916464: 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: 12883
InChIKey: MFLDJOWIRNYTMZ-UHFFFAOYSA-N
Canonical SMILES: CN3CCC2C(NC(=O)CNCCc1ccc(O)cc1)c4ccccc4(NC23)
Standard InChI: InChI=1S/C22H24N4O2/c1-26-13-11-18-21(17-4-2-3-5-19(17)24-22(18)26)25-20(28)14-23-12-10-15-6-8-16(27)9-7-15/h2-9,23,27H,10-14H2,1H3,(H,24,25,28)
Stored Murcko scaffold: n1c2ccccc2c(N[CH]CNCCc3ccccc3)c4c1NCC4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.594; 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 · 1916464