Molecule card · MolClass #17789

3118946

3118946: 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: 17789
InChIKey: AJHHMLFJNSMPOL-MUFRIFMGSA-N
Canonical SMILES: Cc4c(C#N)c5nc1ccccc1n5(c(O)c4(C=Nc2cccc(c2)NC(=O)c3ccccc3))
Standard InChI: InChI=1S/C27H19N5O2/c1-17-21(15-28)25-31-23-12-5-6-13-24(23)32(25)27(34)22(17)16-29-19-10-7-11-20(14-19)30-26(33)18-8-3-2-4-9-18/h2-14,16,34H,1H3,(H,30,33)/b29-16+
Stored Murcko scaffold: N(=Cc1ccc2nc3ccccc3n2c1)c4cccc(c4)N[CH]c5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.352; 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 · 3118946