Molecule card · MolClass #14390

3187824

3187824: 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: 14390
InChIKey: GMMVBGPICHTJCA-PNRHFKGDSA-N
Canonical SMILES: CC3CCC=CC4OC56(C=CCN(Cn2nnc1ccccc12)C(=O)C6(N(C(C)CO)C(=O)C5(C4(C(=O)O3))))
Standard InChI: InChI=1S/C27H31N5O6/c1-16(14-33)32-23-25(35)30(15-31-19-10-5-4-9-18(19)28-29-31)13-7-12-27(23)22(24(32)34)21-20(38-27)11-6-3-8-17(2)37-26(21)36/h4-7,9-12,16-17,20-23,33H,3,8,13-15H2,1-2H3/b11-6-/t16?,17?,20-,21?,22+,23-,27?/m1/s1
Stored Murcko scaffold: n1nn(c2ccccc12)CN3[CH]C4[N][CH]C5C6[CH]OCCCC=CC6OC45C=CC3

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.

3069847#14374

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 521.566 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.421; 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 · 3187824