Molecule card · MolClass #12596

1914511

1914511: 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: 12596
InChIKey: RMUHTDMTFYFGPA-UHFFFAOYSA-N
Canonical SMILES: OCCN(CCO)C3=NC1C(N=C(N=C1N2CCCCC2)N(CCO)CCO)C(=N3)N4CCCCC4
Standard InChI: InChI=1S/C24H42N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h19-20,33-36H,1-18H2
Stored Murcko scaffold: N=1C=NC2C(=NC=NC2C1N3CCCCC3)N4CCCCC4

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.724; 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 · 1914511