Structure of molecule 24576

Molecule card · MolClass #24576

C301-0220

C301-0220: 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
C301-0220Compound aggregation · compound_name
MolClass ID
24576
InChIKey
IGOIITUNOVUBFB-UHFFFAOYSA-N
Canonical SMILES
COc3cc(c(C)cc3(Nc2c(nn(c1cccc(C)c1)[n+]2([O-]))[N+](=O)[O-]))Cl
Standard InChI
InChI=1S/C17H16ClN5O4/c1-10-5-4-6-12(7-10)21-20-17(23(25)26)16(22(21)24)19-14-8-11(2)13(18)9-15(14)27-3/h4-9,19H,1-3H3
Stored Murcko scaffold
n1cc(Nc2ccccc2)[nH+]n1-c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
109.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.794 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.871
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 · C301-0220