Structure of molecule 13754

Molecule card · MolClass #13754

3000129

3000129: 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
13754
InChIKey
QHSFMTIULHXOHF-UHFFFAOYSA-N
Canonical SMILES
O=C4NC(=O)C3C4(C=CC(C(O)c1c(F)cccc1Cl)N3(Nc2ccccn2))
Standard InChI
InChI=1S/C19H16ClFN4O3/c20-11-4-3-5-12(21)15(11)17(26)13-8-7-10-16(19(28)23-18(10)27)25(13)24-14-6-1-2-9-22-14/h1-10,13,16-17,26H,(H,22,24)(H,23,27,28)
Stored Murcko scaffold
n1ccccc1NN2C(C=CC3[CH]N[CH]C23)Cc4ccccc4

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
94.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.807 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.385
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 · 3000129