Molecule card · MolClass #13759

3093655

3093655: 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: 13759
InChIKey: QCIKNOAXMDDVKZ-UHFFFAOYSA-N
Canonical SMILES: OC(C3C=CC1C(=O)N(C(=O)C1N3(Nc2ccccc2(F)))c4ccccc4)c5c(F)cccc5Cl
Standard InChI: InChI=1S/C26H20ClF2N3O3/c27-17-9-6-11-19(29)22(17)24(33)21-14-13-16-23(32(21)30-20-12-5-4-10-18(20)28)26(35)31(25(16)34)15-7-2-1-3-8-15/h1-14,16,21,23-24,30,33H
Stored Murcko scaffold: c1ccc(cc1)NN2C(C=CC3[CH]N([CH]C23)c4ccccc4)Cc5ccccc5

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.

3093468#13772
3092515#13797

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.906 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.778; 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 · 3093655