Molecule card · MolClass #13664

1267337

1267337: 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: 13664
InChIKey: PIOBBJJZHZOVNC-UHFFFAOYSA-N
Canonical SMILES: CN5C(=N)N(CC(O)C23(CC1CC(CC(C1)C2)C3))c4ccccc45
Standard InChI: InChI=1S/C20H27N3O/c1-22-16-4-2-3-5-17(16)23(19(22)21)12-18(24)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15,18,21,24H,6-12H2,1H3
Stored Murcko scaffold: c1ccc2c(c1)N[CH]N2CCC34CC5CC(CC(C5)C3)C4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.763; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1267337