Molecule card · MolClass #13824

3011824

3011824: 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: 13824
InChIKey: OQCLWPPJNYTFNO-LKHBFKFKSA-N
Canonical SMILES: COc1cccc(c1)C5Oc2ccc(cc2C(=NOC(C)CN4CCCc3nc(C)c(C)cc34)C5(O))OC
Standard InChI: InChI=1S/C30H35N3O5/c1-18-14-26-25(31-20(18)3)10-7-13-33(26)17-19(2)38-32-28-24-16-23(36-5)11-12-27(24)37-30(29(28)34)21-8-6-9-22(15-21)35-4/h6,8-9,11-12,14-16,19,29-30,34H,7,10,13,17H2,1-5H3/b32-28+/t19?,29-,30+/m0/s1
Stored Murcko scaffold: N(OCCN1c2cccnc2CCC1)=C3c4ccccc4OC(c5ccccc5)C3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.334; 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 · 3011824