Molecule card · MolClass #17192

3028417

3028417: 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: 17192
InChIKey: RKNPSKPCKPOHGU-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NCc2nc1ccccc1n2(C))c(C)c3
Standard InChI: InChI=1S/C17H19N3/c1-12-8-9-14(13(2)10-12)18-11-17-19-15-6-4-5-7-16(15)20(17)3/h4-10,18H,11H2,1-3H3
Stored Murcko scaffold: n1c2ccccc2[nH]c1CNc3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.594; 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 · 3028417