Structure of molecule 24798

Molecule card · MolClass #24798

C150-0018

C150-0018: 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
C150-0018Compound aggregation · compound_name
MolClass ID
24798
InChIKey
UNBHZBFAHKIVMI-UHFFFAOYSA-N
Canonical SMILES
CCCCc1ccc(cc1)NC(=O)c3c(N)c2C=C(C(=O)O)C(=O)Nc2s3
Standard InChI
InChI=1S/C19H19N3O4S/c1-2-3-4-10-5-7-11(8-6-10)21-17(24)15-14(20)12-9-13(19(25)26)16(23)22-18(12)27-15/h5-9H,2-4,20H2,1H3,(H,21,24)(H,22,23)(H,25,26)
Stored Murcko scaffold
s1c([CH]Nc2ccccc2)cc3C=C[CH]Nc13

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
149.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
385.439 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.866
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 · C150-0018