Molecule card · MolClass #24789

C094-1984

C094-1984: 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: C094-1984Compound aggregation · compound_name
MolClass ID: 24789
InChIKey: LHDFXTYYFHPJAL-UHFFFAOYSA-N
Canonical SMILES: O=C(CNC(=O)c1ccccc1)N(c2ccccc2)C3(CCCCC3)C(=O)NC4CCCCC4
Standard InChI: InChI=1S/C28H35N3O3/c32-25(21-29-26(33)22-13-5-1-6-14-22)31(24-17-9-3-10-18-24)28(19-11-4-12-20-28)27(34)30-23-15-7-2-8-16-23/h1,3,5-6,9-10,13-14,17-18,23H,2,4,7-8,11-12,15-16,19-21H2,(H,29,33)(H,30,34)
Stored Murcko scaffold: c1ccc(cc1)[CH]NC[CH]N(c2ccccc2)C3([CH]NC4CCCCC4)CCCCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.888; 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.

Compound aggregation
Dataset #16 · C094-1984