Molecule card · MolClass #14181

2141905

2141905: 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: 14181
InChIKey: SGHRSEPOJUNLBC-KJQJFSODSA-N
Canonical SMILES: OCCOc1ccc(cc1)C7N8C(c2ccccc2)C(OC(=O)C8(C(C(=O)N3CCN(CC3)c4ncccn4)C67(C(=O)Nc5ccccc56)))c9ccccc9
Standard InChI: InChI=1S/C43H40N6O6/c50-26-27-54-31-18-16-30(17-19-31)38-43(32-14-7-8-15-33(32)46-41(43)53)34(39(51)47-22-24-48(25-23-47)42-44-20-9-21-45-42)36-40(52)55-37(29-12-5-2-6-13-29)35(49(36)38)28-10-3-1-4-11-28/h1-21,34-38,50H,22-27H2,(H,46,53)/t34-,35-,36-,37+,38+,43-/m0/s1
Stored Murcko scaffold: n1cccnc1N2CCN([CH]C3C4[CH]OC(c5ccccc5)C(c6ccccc6)N4C(c7ccccc7)C83[CH]Nc9ccccc98)CC2

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.

2141179#14125
2141168#14134
2141520#14155
2141861#14178
2141190#14191
2141542#14192
2141366#14193

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 736.816 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.453; 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 · 2141905