Molecule card · MolClass #13791

1965152

1965152: 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: 13791
InChIKey: LHRDAYSQQHZXIP-SNLOLGNNSA-N
Canonical SMILES: COC(=O)C6(Cc1ccccc1)(C4C(Cc3c4(cc(C(=O)N(C)C)n3(Cc2ccccn2)))CN6(C(=O)c5ccccc5))
Standard InChI: InChI=1S/C34H34N4O4/c1-36(2)32(40)29-19-27-28(37(29)22-26-16-10-11-17-35-26)18-25-21-38(31(39)24-14-8-5-9-15-24)34(30(25)27,33(41)42-3)20-23-12-6-4-7-13-23/h4-17,19,25,30H,18,20-22H2,1-3H3/t25-,30+,34+/m0/s1
Stored Murcko scaffold: n1ccccc1Cn2ccc3c2CC4CN([CH]c5ccccc5)C(Cc6ccccc6)C34

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.709; 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 · 1965152