Molecule card · MolClass #18233

1915118

1915118: 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: 18233
InChIKey: NGAWAOZQDUJGMK-GXBUFBABSA-N
Canonical SMILES: CC4(C)(C(N(O)C(=O)Nc2cccc1ccccc12)N(C(=O)N4(CC(=O)NN=Cc3ccco3))c6cccc5ccccc56)
Standard InChI: InChI=1S/C33H30N6O5/c1-33(2)30(39(43)31(41)35-27-17-7-12-22-10-3-5-15-25(22)27)38(28-18-8-13-23-11-4-6-16-26(23)28)32(42)37(33)21-29(40)36-34-20-24-14-9-19-44-24/h3-20,30,43H,21H2,1-2H3,(H,35,41)(H,36,40)/b34-20-
Stored Murcko scaffold: N(=Cc1occc1)N[CH]CN2[CH]N(c3cccc4ccccc43)C([N][CH]Nc5cccc6ccccc65)C2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.63 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.765; 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 · 1915118