Structure of molecule 15637

Molecule card · MolClass #15637

1976416

1976416: 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

MolClass ID
15637
InChIKey
GNIZNMLGIGFFKB-UHFFFAOYSA-N
Canonical SMILES
COc4ccc(cc4(Nc3nnc(C1Cc2cc(ccc2(OC1(=O)))[N+](=O)[O-])s3))Cl
Standard InChI
InChI=1S/C18H11ClN4O5S/c1-27-15-4-2-10(19)8-13(15)20-18-22-21-16(29-18)12-7-9-6-11(23(25)26)3-5-14(9)28-17(12)24/h2-8H,1H3,(H,20,22)
Stored Murcko scaffold
n1nc(sc1Nc2ccccc2)C=3[CH]Oc4ccccc4C3

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
135.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
430.823 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.557
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1976416