Molecule card · MolClass #16296

1966679

1966679: 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: 16296
InChIKey: IADIBMHLXQKKKB-UHFFFAOYSA-N
Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)NNC(=O)OCCCc2ccccc2
Standard InChI: InChI=1S/C15H16Cl2N4O3/c16-13-14(17)21(10-18-13)9-12(22)19-20-15(23)24-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,19,22)(H,20,23)
Stored Murcko scaffold: n1ccn(c1)C[CH]NN[CH]OCCCc2ccccc2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.219 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.694; 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 · 1966679