Structure of molecule 18396

Molecule card · MolClass #18396

1924266

1924266: 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
18396
InChIKey
GSVPIMQOWSNUOZ-UHFFFAOYSA-N
Canonical SMILES
O=C4NC(c1ccccc1)=C(C2CCc3ccccc3(N2))C(N4)c5cccc(c5)[N+](=O)[O-]
Standard InChI
InChI=1S/C25H18N4O3/c30-25-27-23(17-8-2-1-3-9-17)22(21-14-13-16-7-4-5-12-20(16)26-21)24(28-25)18-10-6-11-19(15-18)29(31)32/h1-15,24H,(H2,27,28,30)
Stored Murcko scaffold
n1c2ccccc2ccc1C3=C(N[CH]NC3c4ccccc4)c5ccccc5

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
97.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
422.436 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.718
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 · 1924266