Molecule card · MolClass #17613

1988848

1988848: 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: 17613
InChIKey: KTSBFBRWICCOBD-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)n2nnc(c2(N))C(=O)N3CCc4ccccc4(C3)
Standard InChI: InChI=1S/C19H19N5O/c1-13-5-4-8-16(11-13)24-18(20)17(21-22-24)19(25)23-10-9-14-6-2-3-7-15(14)12-23/h2-8,11H,9-10,12,20H2,1H3
Stored Murcko scaffold: n1nn(cc1[CH]N2Cc3ccccc3CC2)-c4ccccc4

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: 3; 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: 77.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.807; 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 · 1988848