Molecule card · MolClass #15178

1668190

1668190: 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: 15178
InChIKey: ZARBVRRBTBEAKG-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(Cc3nc4NC(NN)N(c1ccccc1)C(=O)c4(cc3(CO2)))
Standard InChI: InChI=1S/C18H19N5O2/c1-18(2)9-14-11(10-25-18)8-13-15(20-14)21-17(22-19)23(16(13)24)12-6-4-3-5-7-12/h3-8H,9-10,19H2,1-2H3,(H,20,21,22)
Stored Murcko scaffold: N1=CN([CH]c2cc3c(nc12)CCOC3)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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.228; 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 · 1668190