Structure of molecule 16248

Molecule card · MolClass #16248

1987982

1987982: 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
16248
InChIKey
HREMCQXJUSJWQC-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)Cn3nnc2C(=O)N(CNc23)CC(=O)NCc4ccccc4Cl
Standard InChI
InChI=1S/C21H19ClN6O2/c1-14-6-8-15(9-7-14)11-28-20-19(25-26-28)21(30)27(13-24-20)12-18(29)23-10-16-4-2-3-5-17(16)22/h2-9,13H,10-12H2,1H3,(H,23,29)
Stored Murcko scaffold
n1nn(c2N=CN([CH]c12)C[CH]NCc3ccccc3)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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
76.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
422.868 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.056
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 · 1987982