Molecule card · MolClass #13993

3068594

3068594: 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: 13993
InChIKey: BMKZLLSPCKEGFJ-FIBWVYCGSA-N
Canonical SMILES: C=CCN4Cc5ccccc5(CC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C4(=O)))
Standard InChI: InChI=1S/C30H30N2O4/c1-2-17-32-21-25-12-7-6-11-24(25)20-30(29(32)34)27(22-9-4-3-5-10-22)36-28(31-30)23-13-15-26(16-14-23)35-19-8-18-33/h2-7,9-16,27,33H,1,8,17-21H2/t27-,30-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(N=C(OC2c3ccccc3)c4ccccc4)Cc5ccccc5C1

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.

3068635#14004
3067974#14027

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.774; 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 · 3068594