Molecule card · MolClass #1287

Bucladesine sodium salt

Bucladesine sodium salt: 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

Imported compound names: Bucladesine sodium saltFlucanozole Synergizer · compound_name
MolClass ID: 1287
InChIKey: ZKSUYDZTGVUZGX-VBJMPTANSA-M
Canonical SMILES: CCCC(=O)Nc4ncnc1c4(ncn1C3OC2OP(=O)([O-])OCC2C3(OC(=O)CCC))
Standard InChI: InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-15-13-16(20-8-19-15)23(9-21-13)17-14(29-12(25)6-4-2)10-7-28-32(26,27)31-18(10)30-17/h8-10,14,17-18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/p-1/t10-,14+,17+,18+/m0/s1
Stored Murcko scaffold: n1cnc2c(ncn2C3OC4OPOCC4C3)c1

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.

O.[Na+].[O-]P1(=O)OCC2C(OC(C2OC(=O)CCC)n2cnc3c(NC(=O)CCC)ncnc23)O1#155249

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.301; 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.

Flucanozole Synergizer
Dataset #3 · Bucladesine sodium salt