Molecule card · MolClass #13745

3093295

3093295: 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: 13745
InChIKey: VQYGAZMCPOOOMW-NSCUHMNNSA-N
Canonical SMILES: CC=CC(O)C3C=CC1C(=O)NC(=O)C1N3(Nc2ccc(cc2Cl)Cl)
Standard InChI: InChI=1S/C17H17Cl2N3O3/c1-2-3-14(23)13-7-5-10-15(17(25)20-16(10)24)22(13)21-12-6-4-9(18)8-11(12)19/h2-8,10,13-15,21,23H,1H3,(H,20,24,25)/b3-2+
Stored Murcko scaffold: c1ccc(cc1)NN2CC=CC3[CH]N[CH]C23

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 81.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.242 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.799; 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 · 3093295