Molecule card · MolClass #24971

C260-2456

C260-2456: 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: C260-2456Compound aggregation · compound_name
MolClass ID: 24971
InChIKey: SKDDDGJIJSHYPJ-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)CN3C(=O)N(Cc1ccc(cc1)C(=O)NCCCOC)C(=O)c2ccccc23
Standard InChI: InChI=1S/C26H32N4O5/c1-4-28(5-2)23(31)18-29-22-10-7-6-9-21(22)25(33)30(26(29)34)17-19-11-13-20(14-12-19)24(32)27-15-8-16-35-3/h6-7,9-14H,4-5,8,15-18H2,1-3H3,(H,27,32)
Stored Murcko scaffold: [N]1[CH]N([CH]c2ccccc12)Cc3ccccc3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.208; 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.

Compound aggregation
Dataset #16 · C260-2456