Structure of molecule 24962

Molecule card · MolClass #24962

C150-0013

C150-0013: 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
C150-0013Compound aggregation · compound_name
MolClass ID
24962
InChIKey
VBPPXWKSSCZXPP-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)NC(=O)c3c(N)c2C=C(C(=O)O)C(=O)Nc2s3
Standard InChI
InChI=1S/C16H13N3O4S/c1-7-2-4-8(5-3-7)18-14(21)12-11(17)9-6-10(16(22)23)13(20)19-15(9)24-12/h2-6H,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)
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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
149.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
343.359 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.264
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 · C150-0013