Molecule card · MolClass #17698

1980918

1980918: 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: 17698
InChIKey: DCQQQIHVHAPYIJ-UHFFFAOYSA-N
Canonical SMILES: O=C(NNC3NC4c5ccccc5(CC1(CCCC1)C4(C(=O)N3(Cc2ccccc2))))c6ccccc6
Standard InChI: InChI=1S/C30H28N4O2/c35-27(22-13-5-2-6-14-22)32-33-29-31-26-24-16-8-7-15-23(24)19-30(17-9-10-18-30)25(26)28(36)34(29)20-21-11-3-1-4-12-21/h1-8,11-16H,9-10,17-20H2,(H,31,33)(H,32,35)
Stored Murcko scaffold: N=1C=2c3ccccc3CC4(C2[CH]N(C1NN[CH]c5ccccc5)Cc6ccccc6)CCCC4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.379; 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 · 1980918