Molecule card · MolClass #16809

1977931

1977931: 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: 16809
InChIKey: DVGMHOLTLDOXGM-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c4nc(C)nc3c4(c(C)c(C(=O)N1CCC(CC1)(C(N)=O)N2CCCCC2)s3)
Standard InChI: InChI=1S/C24H36N6O2S/c1-5-28(6-2)20-18-16(3)19(33-21(18)27-17(4)26-20)22(31)29-14-10-24(11-15-29,23(25)32)30-12-8-7-9-13-30/h5-15H2,1-4H3,(H2,25,32)
Stored Murcko scaffold: n1cnc2sc(cc2c1)[CH]N3CCC(N4CCCCC4)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 123.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.649 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.103; 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 · 1977931