Structure of molecule 18048

Molecule card · MolClass #18048

1344235

1344235: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
18048
InChIKey
RITWSFBPSKGAGF-UHFFFAOYSA-N
Canonical SMILES
N#Cc1ccc2c(c1)nc3c4ccc(C(=O)O)c5c(ccc(C(=O)n23)c45)C(O)=O
Standard InChI
InChI=1S/C21H9N3O5/c22-8-9-1-6-15-14(7-9)23-18-10-2-4-12(20(26)27)17-13(21(28)29)5-3-11(16(10)17)19(25)24(15)18/h1-7H,(H,26,27)(H,28,29)
Stored Murcko scaffold
n1c2ccccc2n3[CH]c4cccc5cccc(-c13)c54

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
128.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.314 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.588
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 · 1344235