Molecule card · MolClass #24905

3336-0989

3336-0989: 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: 3336-0989Compound aggregation · compound_name
MolClass ID: 24905
InChIKey: RHEIJLBKCJCWFQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C=4CC(c2cc3ccc(C)cc3(nc2Cl))N(N=4)C(=O)CCCC(=O)O
Standard InChI: InChI=1S/C25H24ClN3O4/c1-15-6-7-17-13-19(25(26)27-20(17)12-15)22-14-21(16-8-10-18(33-2)11-9-16)28-29(22)23(30)4-3-5-24(31)32/h6-13,22H,3-5,14H2,1-2H3,(H,31,32)
Stored Murcko scaffold: N=1[N]C(c2cnc3ccccc3c2)CC1c4ccccc4

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.

1674789#16196
1163610#16851

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.93 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.679; 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 · 3336-0989