Structure of molecule 24724

Molecule card · MolClass #24724

4554-6401

4554-6401: 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
4554-6401Compound aggregation · compound_name
MolClass ID
24724
InChIKey
RMPJDKYKYDCTHC-UHFFFAOYSA-N
Canonical SMILES
N#CC3=C(NC=1CCCC(=O)C=1C3(c2ccc(cc2)Cl))SCC(=O)Nc4ccccc4
Standard InChI
InChI=1S/C24H20ClN3O2S/c25-16-11-9-15(10-12-16)22-18(13-26)24(28-19-7-4-8-20(29)23(19)22)31-14-21(30)27-17-5-2-1-3-6-17/h1-3,5-6,9-12,22,28H,4,7-8,14H2,(H,27,30)
Stored Murcko scaffold
S(C1=CC(c2ccccc2)C=3[CH]CCCC3N1)C[CH]Nc4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
107.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
449.954 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.702
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 · 4554-6401