Molecule card · MolClass #18430

1208589

1208589: 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: 18430
InChIKey: MYFLZJYLYDLPFF-UHFFFAOYSA-N
Canonical SMILES: Cc3onc(c1ccccc1Cl)c3(C(=O)NCCC2CCNCC2)
Standard InChI: InChI=1S/C18H16ClN3O2/c1-12-16(17(22-24-12)14-4-2-3-5-15(14)19)18(23)21-11-8-13-6-9-20-10-7-13/h2-7,9-10H,8,11H2,1H3,(H,21,23)
Stored Murcko scaffold: n1ccc(cc1)CCN[CH]c2conc2-c3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.792 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.552; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1208589