Molecule card · MolClass #15083

1312145

1312145: 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: 15083
InChIKey: HMKDOXIHYYWELC-UHFFFAOYSA-N
Canonical SMILES: CCCCc1noc(n1)c3c(C)onc3(c2ccccc2Cl)
Standard InChI: InChI=1S/C16H16ClN3O2/c1-3-4-9-13-18-16(22-19-13)14-10(2)21-20-15(14)11-7-5-6-8-12(11)17/h5-8H,3-4,9H2,1-2H3
Stored Murcko scaffold: n1oc(nc1)-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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.771 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.623; 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 · 1312145